(3S,4R)-3-ethyl-N-(2-fluoroethyl)-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

C24H27FN6O3S — CID 86678510

IUPAC(3S,4R)-3-ethyl-N-(2-fluoroethyl)-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)NCCF)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C24H27FN6O3S/c1-3-17-14-29(24(32)26-10-9-25)15-19(17)21-12-27-22-13-28-23-20(31(21)22)8-11-30(23)35(33,34)18-6-4-16(2)5-7-18/h4-8,11-13,17,19H,3,9-10,14-15H2,1-2H3,(H,26,32)/t17-,19+/m1/s1
InChIKeyRTAOPVFVSUZYDW-MJGOQNOKSA-N
MW498.58 g/mol
LogP3.33
Rot. Bonds6

About (3S,4R)-3-ethyl-N-(2-fluoroethyl)-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)-3-ethyl-N-(2-fluoroethyl)-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 86678510) has the molecular formula C24H27FN6O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-N-(2-fluoroethyl)-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)-3-ethyl-N-(2-fluoroethyl)-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 CID86678510
Molecular FormulaC24H27FN6O3S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name(3S,4R)-3-ethyl-N-(2-fluoroethyl)-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)NCCF)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C24H27FN6O3S/c1-3-17-14-29(24(32)26-10-9-25)15-19(17)21-12-27-22-13-28-23-20(31(21)22)8-11-30(23)35(33,34)18-6-4-16(2)5-7-18/h4-8,11-13,17,19H,3,9-10,14-15H2,1-2H3,(H,26,32)/t17-,19+/m1/s1
InChIKeyRTAOPVFVSUZYDW-MJGOQNOKSA-N
XLogP3.33
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-3-ethyl-N-(2-fluoroethyl)-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)-3-ethyl-N-(2-fluoroethyl)-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)-3-ethyl-N-(2-fluoroethyl)-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 86678510) is (3S,4R)-3-ethyl-N-(2-fluoroethyl)-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)-3-ethyl-N-(2-fluoroethyl)-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)-3-ethyl-N-(2-fluoroethyl)-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)NCCF)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of (3S,4R)-3-ethyl-N-(2-fluoroethyl)-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 RTAOPVFVSUZYDW-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c1-3-17-14-29(24(32)26-10-9-25)15-19(17)21-12-27-22-13-28-23-20(31(21)22)8-11-30(23)35(33,34)18-6-4-16(2)5-7-18/h4-8,11-13,17,19H,3,9-10,14-15H2,1-2H3,(H,26,32)/t17-,19+/m1/s1.
What are the key properties of (3S,4R)-3-ethyl-N-(2-fluoroethyl)-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)-3-ethyl-N-(2-fluoroethyl)-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 498.58 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethyl-N-(2-fluoroethyl)-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 86678510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).