4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one

C24H19ClF2N6O2 — CID 142736938

IUPAC4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3cc(F)ccc23)ccc1F)N1CC[C@@H](Nc2ncc(Cl)cn2)C1
InChIInChI=1S/C24H19ClF2N6O2/c25-14-10-28-24(29-11-14)30-16-5-6-33(12-16)23(35)19-7-13(1-4-20(19)27)8-21-17-3-2-15(26)9-18(17)22(34)32-31-21/h1-4,7,9-11,16H,5-6,8,12H2,(H,32,34)(H,28,29,30)/t16-/m1/s1
InChIKeyMQGWJTAVDKSISX-MRXNPFEDSA-N
MW496.91 g/mol
LogP3.56
Rot. Bonds5

About 4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one

4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one (PubChem CID 142736938) has the molecular formula C24H19ClF2N6O2 and a molecular weight of 496.91 g/mol. Its IUPAC name is 4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
PubChem CID142736938
Molecular FormulaC24H19ClF2N6O2
Molecular Weight496.91 g/mol
Exact Mass496.12
IUPAC Name4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3cc(F)ccc23)ccc1F)N1CC[C@@H](Nc2ncc(Cl)cn2)C1
InChIInChI=1S/C24H19ClF2N6O2/c25-14-10-28-24(29-11-14)30-16-5-6-33(12-16)23(35)19-7-13(1-4-20(19)27)8-21-17-3-2-15(26)9-18(17)22(34)32-31-21/h1-4,7,9-11,16H,5-6,8,12H2,(H,32,34)(H,28,29,30)/t16-/m1/s1
InChIKeyMQGWJTAVDKSISX-MRXNPFEDSA-N
XLogP3.56
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.91
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-Fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132954
4-[(3-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132953
8-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25122977
4-[[3,4-difluoro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145949586
3,5-bis(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 46231496
3-(4-fluorophenyl)-5-propyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 46231550
3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 46231552
4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 124220829
2-[2-(5-fluoropyrimidin-2-yl)ethyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 60201256
4-[[3,4-difluoro-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 145955367
4-[[3-[4-(5-bromopyrimidin-2-yl)piperazine-1-carbonyl]-4,5-difluorophenyl]methyl]-2H-phthalazin-1-one
CID 145956224
4-[[3-[4-(4-bromopyrimidin-2-yl)piperazine-1-carbonyl]-4,5-difluorophenyl]methyl]-2H-phthalazin-1-one
CID 145962288

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one (CID 142736938) is 4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3cc(F)ccc23)ccc1F)N1CC[C@@H](Nc2ncc(Cl)cn2)C1.
What is the InChIKey of 4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one?
The InChIKey is MQGWJTAVDKSISX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H19ClF2N6O2/c25-14-10-28-24(29-11-14)30-16-5-6-33(12-16)23(35)19-7-13(1-4-20(19)27)8-21-17-3-2-15(26)9-18(17)22(34)32-31-21/h1-4,7,9-11,16H,5-6,8,12H2,(H,32,34)(H,28,29,30)/t16-/m1/s1.
What are the key properties of 4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one?
4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one has a molecular weight of 496.91 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one is sourced from PubChem (CID 142736938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).