3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

C30H29F5N6O — CID 155324541

About 3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 155324541) has the molecular formula C30H29F5N6O and a molecular weight of 584.59 g/mol. Its IUPAC name is 3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• PubChem CID: 155324541
• Molecular Formula: C30H29F5N6O
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.23
• IUPAC Name: 3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN[C@H]5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
• InChI: InChI=1S/C30H29F5N6O/c1-40-17-38-39-26(40)13-28(10-19(11-28)14-36)20-3-2-4-22(9-20)41-16-24-23(27(41)42)7-18(8-25(24)30(33,34)35)15-37-21-5-6-29(31,32)12-21/h2-4,7-9,17,19,21,37H,5-6,10-13,15-16H2,1H3/t19?,21-,28?/m0/s1
• InChIKey: FELNMWCFNGQLRK-RPVZNCQLSA-N
• XLogP: 5.69
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (CID 155324541) is 3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN[C@H]5CCC(F)(F)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.

What is the InChIKey of 3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The InChIKey is FELNMWCFNGQLRK-RPVZNCQLSA-N. The full InChI is InChI=1S/C30H29F5N6O/c1-40-17-38-39-26(40)13-28(10-19(11-28)14-36)20-3-2-4-22(9-20)41-16-24-23(27(41)42)7-18(8-25(24)30(33,34)35)15-37-21-5-6-29(31,32)12-21/h2-4,7-9,17,19,21,37H,5-6,10-13,15-16H2,1H3/t19?,21-,28?/m0/s1.

What are the key properties of 3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 584.59 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[[[(1S)-3,3-difluorocyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155324541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).