(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

C25H28F2N6O3S — CID 86678514

IUPAC(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
SMILESCC[C@@H]1CN(C(=O)NCC(C)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C25H28F2N6O3S/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/h5-12,17,19H,4,13-15H2,1-3H3,(H,30,34)/t17-,19+/m1/s1
InChIKeyQHIISBJSACPLRS-MJGOQNOKSA-N
MW530.60 g/mol
LogP4.02
Rot. Bonds6

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-[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 (PubChem CID 86678514) has the molecular formula C25H28F2N6O3S and a molecular weight of 530.60 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.

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
PubChem CID86678514
Molecular FormulaC25H28F2N6O3S
Molecular Weight530.60 g/mol
Exact Mass530.19
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
SMILESCC[C@@H]1CN(C(=O)NCC(C)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C25H28F2N6O3S/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/h5-12,17,19H,4,13-15H2,1-3H3,(H,30,34)/t17-,19+/m1/s1
InChIKeyQHIISBJSACPLRS-MJGOQNOKSA-N
XLogP4.02
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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?
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 (CID 86678514) 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.
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?
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 is 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?
The InChIKey is QHIISBJSACPLRS-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H28F2N6O3S/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/h5-12,17,19H,4,13-15H2,1-3H3,(H,30,34)/t17-,19+/m1/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-[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 has a molecular weight of 530.60 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 86678514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).