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

C30H35FN6O — CID 170737099

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

4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 170737099) has the molecular formula C30H35FN6O and a molecular weight of 514.65 g/mol. Its IUPAC name is 4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 170737099
• Molecular Formula: C30H35FN6O
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.29
• IUPAC Name: 4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc(C5(c6nncn6C)CC(F)C5)c4)c(=O)c3[nH]2)C1
• InChI: InChI=1S/C30H35FN6O/c1-19-5-4-10-36(15-19)16-23-12-25-26(20-8-9-20)17-37(28(38)27(25)33-23)24-7-3-6-21(11-24)30(13-22(31)14-30)29-34-32-18-35(29)2/h3,6-7,11-12,17-20,22,33H,4-5,8-10,13-16H2,1-2H3/t19-,22?,30?/m0/s1
• InChIKey: JDUDBUSKULVWNZ-GAHOOPEWSA-N
• XLogP: 4.97
• TPSA: 71.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 170737099) is 4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc(C5(c6nncn6C)CC(F)C5)c4)c(=O)c3[nH]2)C1.

What is the InChIKey of 4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is JDUDBUSKULVWNZ-GAHOOPEWSA-N. The full InChI is InChI=1S/C30H35FN6O/c1-19-5-4-10-36(15-19)16-23-12-25-26(20-8-9-20)17-37(28(38)27(25)33-23)24-7-3-6-21(11-24)30(13-22(31)14-30)29-34-32-18-35(29)2/h3,6-7,11-12,17-20,22,33H,4-5,8-10,13-16H2,1-2H3/t19-,22?,30?/m0/s1.

What are the key properties of 4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?

4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 514.65 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-6-[3-[3-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 170737099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).