1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one

C34H42F3N7O4S — CID 166465608

About 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one

1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one (PubChem CID 166465608) has the molecular formula C34H42F3N7O4S and a molecular weight of 701.82 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one
• PubChem CID: 166465608
• Molecular Formula: C34H42F3N7O4S
• Molecular Weight: 701.82 g/mol
• Exact Mass: 701.30
• IUPAC Name: 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCCC[C@H]1c1ccc(N2C[C@H](CS(=O)(=O)C(F)(F)F)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc12
• InChI: InChI=1S/C34H42F3N7O4S/c1-4-32(45)43-15-7-5-6-8-28(43)25-9-10-29(44-20-23(22(44)2)21-49(46,47)34(35,36)37)27-19-39-31(18-26(25)27)40-30-11-14-38-33(41-30)42-16-12-24(48-3)13-17-42/h4,9-11,14,18-19,22-24,28H,1,5-8,12-13,15-17,20-21H2,2-3H3,(H,38,39,40,41)/t22-,23-,28+/m1/s1
• InChIKey: AFKJKYVKZQNROU-MRJKTFCFSA-N
• XLogP: 5.77
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.82
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one (CID 166465608) is 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC[C@H]1c1ccc(N2C[C@H](CS(=O)(=O)C(F)(F)F)[C@H]2C)c2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc12.

What is the InChIKey of 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one?

The InChIKey is AFKJKYVKZQNROU-MRJKTFCFSA-N. The full InChI is InChI=1S/C34H42F3N7O4S/c1-4-32(45)43-15-7-5-6-8-28(43)25-9-10-29(44-20-23(22(44)2)21-49(46,47)34(35,36)37)27-19-39-31(18-26(25)27)40-30-11-14-38-33(41-30)42-16-12-24(48-3)13-17-42/h4,9-11,14,18-19,22-24,28H,1,5-8,12-13,15-17,20-21H2,2-3H3,(H,38,39,40,41)/t22-,23-,28+/m1/s1.

What are the key properties of 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one?

1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one has a molecular weight of 701.82 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[3-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(trifluoromethylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]azepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).