4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C34H36F2N6O2 — CID 172580931

IUPAC4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cc(-c5ccc(F)cc5C(=O)N5CC(F)C5)nc(C5CC5)n4)c(=O)c3[nH]2)C1
InChIInChI=1S/C34H36F2N6O2/c1-19-3-2-10-40(14-19)17-24-12-26-28(20-4-5-20)18-42(34(44)31(26)37-24)30-13-29(38-32(39-30)21-6-7-21)25-9-8-22(35)11-27(25)33(43)41-15-23(36)16-41/h8-9,11-13,18-21,23,37H,2-7,10,14-17H2,1H3/t19-/m0/s1
InChIKeyHUNANKZDYDLWMZ-IBGZPJMESA-N
MW598.70 g/mol
LogP5.70
Rot. Bonds7

About 4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 172580931) has the molecular formula C34H36F2N6O2 and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID172580931
Molecular FormulaC34H36F2N6O2
Molecular Weight598.70 g/mol
Exact Mass598.29
IUPAC Name4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cc(-c5ccc(F)cc5C(=O)N5CC(F)C5)nc(C5CC5)n4)c(=O)c3[nH]2)C1
InChIInChI=1S/C34H36F2N6O2/c1-19-3-2-10-40(14-19)17-24-12-26-28(20-4-5-20)18-42(34(44)31(26)37-24)30-13-29(38-32(39-30)21-6-7-21)25-9-8-22(35)11-27(25)33(43)41-15-23(36)16-41/h8-9,11-13,18-21,23,37H,2-7,10,14-17H2,1H3/t19-/m0/s1
InChIKeyHUNANKZDYDLWMZ-IBGZPJMESA-N
XLogP5.70
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 172580931) is 4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cc(-c5ccc(F)cc5C(=O)N5CC(F)C5)nc(C5CC5)n4)c(=O)c3[nH]2)C1.
What is the InChIKey of 4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is HUNANKZDYDLWMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C34H36F2N6O2/c1-19-3-2-10-40(14-19)17-24-12-26-28(20-4-5-20)18-42(34(44)31(26)37-24)30-13-29(38-32(39-30)21-6-7-21)25-9-8-22(35)11-27(25)33(43)41-15-23(36)16-41/h8-9,11-13,18-21,23,37H,2-7,10,14-17H2,1H3/t19-/m0/s1.
What are the key properties of 4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 598.70 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-[2-cyclopropyl-6-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]pyrimidin-4-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 172580931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).