N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide

C39H37F4N9O5 — CID 172789202

IUPACN-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide
SMILESCC(=O)NC1CN(c2cc(C(F)(F)F)c(-c3nc4c(c(N5CCOCC5)n3)CCN(C(=O)c3cc(Cc5n[nH]c(=O)c6ccccc56)ccc3F)C4)cn2)CCO1
InChIInChI=1S/C39H37F4N9O5/c1-22(53)45-34-21-51(12-15-57-34)33-18-29(39(41,42)43)28(19-44-33)35-46-32-20-52(9-8-26(32)36(47-35)50-10-13-56-14-11-50)38(55)27-16-23(6-7-30(27)40)17-31-24-4-2-3-5-25(24)37(54)49-48-31/h2-7,16,18-19,34H,8-15,17,20-21H2,1H3,(H,45,53)(H,49,54)
InChIKeyPICVHTJGHBWEGJ-UHFFFAOYSA-N
MW787.78 g/mol
LogP3.86
Rot. Bonds7

About N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide

N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide (PubChem CID 172789202) has the molecular formula C39H37F4N9O5 and a molecular weight of 787.78 g/mol. Its IUPAC name is N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide
PubChem CID172789202
Molecular FormulaC39H37F4N9O5
Molecular Weight787.78 g/mol
Exact Mass787.29
IUPAC NameN-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide
SMILESCC(=O)NC1CN(c2cc(C(F)(F)F)c(-c3nc4c(c(N5CCOCC5)n3)CCN(C(=O)c3cc(Cc5n[nH]c(=O)c6ccccc56)ccc3F)C4)cn2)CCO1
InChIInChI=1S/C39H37F4N9O5/c1-22(53)45-34-21-51(12-15-57-34)33-18-29(39(41,42)43)28(19-44-33)35-46-32-20-52(9-8-26(32)36(47-35)50-10-13-56-14-11-50)38(55)27-16-23(6-7-30(27)40)17-31-24-4-2-3-5-25(24)37(54)49-48-31/h2-7,16,18-19,34H,8-15,17,20-21H2,1H3,(H,45,53)(H,49,54)
InChIKeyPICVHTJGHBWEGJ-UHFFFAOYSA-N
XLogP3.86
TPSA158.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.78
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

1-[[3-[2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-3H-isoquinolin-4-one
CID 161479958
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
4-[[4-fluoro-3-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 56649695
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 72736758
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
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-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
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
4-[[4-fluoro-3-[2-(oxolan-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129099277
4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 123495790

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide?
The IUPAC name of N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide (CID 172789202) is N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide.
What is the SMILES notation for N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide?
The canonical SMILES for N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide is CC(=O)NC1CN(c2cc(C(F)(F)F)c(-c3nc4c(c(N5CCOCC5)n3)CCN(C(=O)c3cc(Cc5n[nH]c(=O)c6ccccc56)ccc3F)C4)cn2)CCO1.
What is the InChIKey of N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide?
The InChIKey is PICVHTJGHBWEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F4N9O5/c1-22(53)45-34-21-51(12-15-57-34)33-18-29(39(41,42)43)28(19-44-33)35-46-32-20-52(9-8-26(32)36(47-35)50-10-13-56-14-11-50)38(55)27-16-23(6-7-30(27)40)17-31-24-4-2-3-5-25(24)37(54)49-48-31/h2-7,16,18-19,34H,8-15,17,20-21H2,1H3,(H,45,53)(H,49,54).
What are the key properties of N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide?
N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide has a molecular weight of 787.78 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]acetamide is sourced from PubChem (CID 172789202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).