3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

C32H34F3N7O — CID 155324578

About 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 155324578) has the molecular formula C32H34F3N7O and a molecular weight of 589.67 g/mol. Its IUPAC name is 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• PubChem CID: 155324578
• Molecular Formula: C32H34F3N7O
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.28
• IUPAC Name: 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C(F)(F)F)C5)nc4C4CC4)C3=O)c2)CC(C#N)C1
• InChI: InChI=1S/C32H34F3N7O/c1-40-19-37-39-28(40)14-31(12-20(13-31)15-36)22-4-2-6-25(10-22)42-18-27-26(30(42)43)11-24(38-29(27)21-7-8-21)17-41-9-3-5-23(16-41)32(33,34)35/h2,4,6,10-11,19-21,23H,3,5,7-9,12-14,16-18H2,1H3/t20?,23-,31?/m0/s1
• InChIKey: DKRMCMGRIXNYEX-ZITBFLLYSA-N
• XLogP: 5.44
• TPSA: 90.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (CID 155324578) is 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C(F)(F)F)C5)nc4C4CC4)C3=O)c2)CC(C#N)C1.

What is the InChIKey of 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The InChIKey is DKRMCMGRIXNYEX-ZITBFLLYSA-N. The full InChI is InChI=1S/C32H34F3N7O/c1-40-19-37-39-28(40)14-31(12-20(13-31)15-36)22-4-2-6-25(10-22)42-18-27-26(30(42)43)11-24(38-29(27)21-7-8-21)17-41-9-3-5-23(16-41)32(33,34)35/h2,4,6,10-11,19-21,23H,3,5,7-9,12-14,16-18H2,1H3/t20?,23-,31?/m0/s1.

What are the key properties of 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 589.67 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-cyclopropyl-1-oxo-6-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155324578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).