(5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C35H35F6N5O6S — CID 170757083

About (5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 170757083) has the molecular formula C35H35F6N5O6S and a molecular weight of 767.75 g/mol. Its IUPAC name is (5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 170757083
• Molecular Formula: C35H35F6N5O6S
• Molecular Weight: 767.75 g/mol
• Exact Mass: 767.22
• IUPAC Name: (5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: O=C(NS(=O)(=O)c1cccc(C2CCOCC2)c1)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
• InChI: InChI=1S/C35H35F6N5O6S/c36-34(37,38)26-6-4-22(5-7-26)16-46-17-25(15-42-46)30(48)44-18-28(32(19-44)20-45(21-32)31(49)33(10-11-33)35(39,40)41)29(47)43-53(50,51)27-3-1-2-24(14-27)23-8-12-52-13-9-23/h1-7,14-15,17,23,28H,8-13,16,18-21H2,(H,43,47)/t28-/m0/s1
• InChIKey: YKNNXWWSWQYVLO-NDEPHWFRSA-N
• XLogP: 4.59
• TPSA: 130.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.75
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of (5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 170757083) is (5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for (5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for (5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is O=C(NS(=O)(=O)c1cccc(C2CCOCC2)c1)[C@@H]1CN(C(=O)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2.

What is the InChIKey of (5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is YKNNXWWSWQYVLO-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H35F6N5O6S/c36-34(37,38)26-6-4-22(5-7-26)16-46-17-25(15-42-46)30(48)44-18-28(32(19-44)20-45(21-32)31(49)33(10-11-33)35(39,40)41)29(47)43-53(50,51)27-3-1-2-24(14-27)23-8-12-52-13-9-23/h1-7,14-15,17,23,28H,8-13,16,18-21H2,(H,43,47)/t28-/m0/s1.

What are the key properties of (5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

(5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 767.75 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[3-(oxan-4-yl)phenyl]sulfonyl-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 170757083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).