(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide

C43H50F4N12O4S — CID 161323135

About (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide

(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide (PubChem CID 161323135) has the molecular formula C43H50F4N12O4S and a molecular weight of 907.01 g/mol. Its IUPAC name is (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
• PubChem CID: 161323135
• Molecular Formula: C43H50F4N12O4S
• Molecular Weight: 907.01 g/mol
• Exact Mass: 906.37
• IUPAC Name: (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide
• SMILES: CC[C@@H]1CN(C(=O)NCC(C)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CN(C(=O)NCC(C)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
• InChI: InChI=1S/C25H28F2N6O3S.C18H22F2N6O/c1-4-17-13-31(24(34)30-15-25(3,26)27)14-19(17)21-11-28-22-12-29-23-20(33(21)22)9-10-32(23)37(35,36)18-7-5-16(2)6-8-18;1-3-11-8-25(17(27)24-10-18(2,19)20)9-12(11)14-6-22-15-7-23-16-13(26(14)15)4-5-21-16/h5-12,17,19H,4,13-15H2,1-3H3,(H,30,34);4-7,11-12,21H,3,8-10H2,1-2H3,(H,24,27)/t17-,19+;11-,12+/m11/s1
• InChIKey: VKKHQITUDSZMNC-ZCFGJNLRSA-N
• XLogP: 7.02
• TPSA: 179.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.01
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide (CID 161323135) is (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide is CC[C@@H]1CN(C(=O)NCC(C)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CN(C(=O)NCC(C)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.

What is the InChIKey of (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?

The InChIKey is VKKHQITUDSZMNC-ZCFGJNLRSA-N. The full InChI is InChI=1S/C25H28F2N6O3S.C18H22F2N6O/c1-4-17-13-31(24(34)30-15-25(3,26)27)14-19(17)21-11-28-22-12-29-23-20(33(21)22)9-10-32(23)37(35,36)18-7-5-16(2)6-8-18;1-3-11-8-25(17(27)24-10-18(2,19)20)9-12(11)14-6-22-15-7-23-16-13(26(14)15)4-5-21-16/h5-12,17,19H,4,13-15H2,1-3H3,(H,30,34);4-7,11-12,21H,3,8-10H2,1-2H3,(H,24,27)/t17-,19+;11-,12+/m11/s1.

What are the key properties of (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide?

(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide has a molecular weight of 907.01 g/mol, XLogP of 7.02, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;(3S,4R)-N-(2,2-difluoropropyl)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 161323135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).