1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

C43H46F6N10O4S — CID 158710909

About 1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 158710909) has the molecular formula C43H46F6N10O4S and a molecular weight of 912.96 g/mol. Its IUPAC name is 1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• PubChem CID: 158710909
• Molecular Formula: C43H46F6N10O4S
• Molecular Weight: 912.96 g/mol
• Exact Mass: 912.33
• IUPAC Name: 1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
• SMILES: CC[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
• InChI: InChI=1S/C25H26F3N5O3S.C18H20F3N5O/c1-3-17-14-31(23(34)8-10-25(26,27)28)15-19(17)21-12-29-22-13-30-24-20(33(21)22)9-11-32(24)37(35,36)18-6-4-16(2)5-7-18;1-2-11-9-25(16(27)3-5-18(19,20)21)10-12(11)14-7-23-15-8-24-17-13(26(14)15)4-6-22-17/h4-7,9,11-13,17,19H,3,8,10,14-15H2,1-2H3;4,6-8,11-12,22H,2-3,5,9-10H2,1H3/t17-,19+;11-,12+/m11/s1
• InChIKey: IIRXKFGRLXAMAT-ZCFGJNLRSA-N
• XLogP: 8.03
• TPSA: 155.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.96
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?

The IUPAC name of 1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 158710909) is 1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.

What is the SMILES notation for 1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?

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

What is the InChIKey of 1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?

The InChIKey is IIRXKFGRLXAMAT-ZCFGJNLRSA-N. The full InChI is InChI=1S/C25H26F3N5O3S.C18H20F3N5O/c1-3-17-14-31(23(34)8-10-25(26,27)28)15-19(17)21-12-29-22-13-30-24-20(33(21)22)9-11-32(24)37(35,36)18-6-4-16(2)5-7-18;1-2-11-9-25(16(27)3-5-18(19,20)21)10-12(11)14-7-23-15-8-24-17-13(26(14)15)4-6-22-17/h4-7,9,11-13,17,19H,3,8,10,14-15H2,1-2H3;4,6-8,11-12,22H,2-3,5,9-10H2,1H3/t17-,19+;11-,12+/m11/s1.

What are the key properties of 1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?

1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 912.96 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-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]pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one;1-[(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 158710909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).