4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C105H88F7N29O8 — CID 159808387

IUPAC4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCc1nc2nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccc2[nH]1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3[nH]c(C(F)(F)F)nc3n2)CC1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3[nH]cnc3n2)CC1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3n[nH]nc3n2)CC1
InChIInChI=1S/C27H21F4N7O2.C27H24FN7O2.C26H22FN7O2.C25H21FN8O2/c28-19-6-5-15(14-21-16-3-1-2-4-17(16)24(39)36-35-21)13-18(19)25(40)38-11-9-37(10-12-38)22-8-7-20-23(33-22)34-26(32-20)27(29,30)31;1-16-29-22-8-9-24(31-25(22)30-16)34-10-12-35(13-11-34)27(37)20-14-17(6-7-21(20)28)15-23-18-4-2-3-5-19(18)26(36)33-32-23;27-20-6-5-16(14-22-17-3-1-2-4-18(17)25(35)32-31-22)13-19(20)26(36)34-11-9-33(10-12-34)23-8-7-21-24(30-23)29-15-28-21;26-19-6-5-15(14-21-16-3-1-2-4-17(16)24(35)31-28-21)13-18(19)25(36)34-11-9-33(10-12-34)22-8-7-20-23(27-22)30-32-29-20/h1-8,13H,9-12,14H2,(H,36,39)(H,32,33,34);2-9,14H,10-13,15H2,1H3,(H,33,36)(H,29,30,31);1-8,13,15H,9-12,14H2,(H,32,35)(H,28,29,30);1-8,13H,9-12,14H2,(H,31,35)(H,27,29,30,32)
InChIKeyNKRSZGBZKQFYJX-UHFFFAOYSA-N
MW2017.04 g/mol
LogP12.27
Rot. Bonds16

About 4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 159808387) has the molecular formula C105H88F7N29O8 and a molecular weight of 2017.04 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID159808387
Molecular FormulaC105H88F7N29O8
Molecular Weight2017.04 g/mol
Exact Mass2015.73
IUPAC Name4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCc1nc2nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccc2[nH]1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3[nH]c(C(F)(F)F)nc3n2)CC1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3[nH]cnc3n2)CC1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3n[nH]nc3n2)CC1
InChIInChI=1S/C27H21F4N7O2.C27H24FN7O2.C26H22FN7O2.C25H21FN8O2/c28-19-6-5-15(14-21-16-3-1-2-4-17(16)24(39)36-35-21)13-18(19)25(40)38-11-9-37(10-12-38)22-8-7-20-23(33-22)34-26(32-20)27(29,30)31;1-16-29-22-8-9-24(31-25(22)30-16)34-10-12-35(13-11-34)27(37)20-14-17(6-7-21(20)28)15-23-18-4-2-3-5-19(18)26(36)33-32-23;27-20-6-5-16(14-22-17-3-1-2-4-18(17)25(35)32-31-22)13-19(20)26(36)34-11-9-33(10-12-34)23-8-7-21-24(30-23)29-15-28-21;26-19-6-5-15(14-21-16-3-1-2-4-17(16)24(35)31-28-21)13-18(19)25(36)34-11-9-33(10-12-34)22-8-7-20-23(27-22)30-32-29-20/h1-8,13H,9-12,14H2,(H,36,39)(H,32,33,34);2-9,14H,10-13,15H2,1H3,(H,33,36)(H,29,30,31);1-8,13,15H,9-12,14H2,(H,32,35)(H,28,29,30);1-8,13H,9-12,14H2,(H,31,35)(H,27,29,30,32)
InChIKeyNKRSZGBZKQFYJX-UHFFFAOYSA-N
XLogP12.27
TPSA456.37 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002017.04
LogP ≤ 512.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze 4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone
CID 154005567
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297
4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one
CID 169219951
7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 56832573
4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56833254
4-[[3-[1-butanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 159517583

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 159808387) is 4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is Cc1nc2nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccc2[nH]1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3[nH]c(C(F)(F)F)nc3n2)CC1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3[nH]cnc3n2)CC1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3n[nH]nc3n2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is NKRSZGBZKQFYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N7O2.C27H24FN7O2.C26H22FN7O2.C25H21FN8O2/c28-19-6-5-15(14-21-16-3-1-2-4-17(16)24(39)36-35-21)13-18(19)25(40)38-11-9-37(10-12-38)22-8-7-20-23(33-22)34-26(32-20)27(29,30)31;1-16-29-22-8-9-24(31-25(22)30-16)34-10-12-35(13-11-34)27(37)20-14-17(6-7-21(20)28)15-23-18-4-2-3-5-19(18)26(36)33-32-23;27-20-6-5-16(14-22-17-3-1-2-4-18(17)25(35)32-31-22)13-19(20)26(36)34-11-9-33(10-12-34)23-8-7-21-24(30-23)29-15-28-21;26-19-6-5-15(14-21-16-3-1-2-4-17(16)24(35)31-28-21)13-18(19)25(36)34-11-9-33(10-12-34)22-8-7-20-23(27-22)30-32-29-20/h1-8,13H,9-12,14H2,(H,36,39)(H,32,33,34);2-9,14H,10-13,15H2,1H3,(H,33,36)(H,29,30,31);1-8,13,15H,9-12,14H2,(H,32,35)(H,28,29,30);1-8,13H,9-12,14H2,(H,31,35)(H,27,29,30,32).
What are the key properties of 4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 2017.04 g/mol, XLogP of 12.27, 16 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-(2H-triazolo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 159808387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).