(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C19H19F2N3O2S — CID 67408871

IUPAC(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCc1nc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(N)=O)c(-c2ccc(F)c(F)c2)s1
InChIInChI=1S/C19H19F2N3O2S/c1-9-23-15(17(27-9)10-5-6-13(20)14(21)7-10)19(26)24-8-11-3-2-4-12(11)16(24)18(22)25/h5-7,11-12,16H,2-4,8H2,1H3,(H2,22,25)/t11-,12-,16-/m0/s1
InChIKeyBUFJYRBQGFYMGZ-MKBNYLNASA-N
MW391.44 g/mol
LogP3.12
Rot. Bonds3

About (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 67408871) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID67408871
Molecular FormulaC19H19F2N3O2S
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCc1nc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(N)=O)c(-c2ccc(F)c(F)c2)s1
InChIInChI=1S/C19H19F2N3O2S/c1-9-23-15(17(27-9)10-5-6-13(20)14(21)7-10)19(26)24-8-11-3-2-4-12(11)16(24)18(22)25/h5-7,11-12,16H,2-4,8H2,1H3,(H2,22,25)/t11-,12-,16-/m0/s1
InChIKeyBUFJYRBQGFYMGZ-MKBNYLNASA-N
XLogP3.12
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 67408871) is (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is Cc1nc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(N)=O)c(-c2ccc(F)c(F)c2)s1.
What is the InChIKey of (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is BUFJYRBQGFYMGZ-MKBNYLNASA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c1-9-23-15(17(27-9)10-5-6-13(20)14(21)7-10)19(26)24-8-11-3-2-4-12(11)16(24)18(22)25/h5-7,11-12,16H,2-4,8H2,1H3,(H2,22,25)/t11-,12-,16-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 67408871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).