(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

C27H22ClF3N6O5S — CID 156621538

IUPAC(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESN#Cc1ccnc(N2[C@H](C(=O)N(c3cc(F)c[n+]([O-])c3)[C@@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCS2(=O)=O)c1
InChIInChI=1S/C27H22ClF3N6O5S/c28-21-4-2-1-3-20(21)24(25(38)34-18-11-27(30,31)12-18)36(19-10-17(29)14-35(40)15-19)26(39)22-6-8-43(41,42)37(22)23-9-16(13-32)5-7-33-23/h1-5,7,9-10,14-15,18,22,24H,6,8,11-12H2,(H,34,38)/t22-,24+/m0/s1
InChIKeyXAFZFGYTXBDBEZ-LADGPHEKSA-N
MW635.02 g/mol
LogP2.98
Rot. Bonds7

About (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 156621538) has the molecular formula C27H22ClF3N6O5S and a molecular weight of 635.02 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
PubChem CID156621538
Molecular FormulaC27H22ClF3N6O5S
Molecular Weight635.02 g/mol
Exact Mass634.10
IUPAC Name(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESN#Cc1ccnc(N2[C@H](C(=O)N(c3cc(F)c[n+]([O-])c3)[C@@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCS2(=O)=O)c1
InChIInChI=1S/C27H22ClF3N6O5S/c28-21-4-2-1-3-20(21)24(25(38)34-18-11-27(30,31)12-18)36(19-10-17(29)14-35(40)15-19)26(39)22-6-8-43(41,42)37(22)23-9-16(13-32)5-7-33-23/h1-5,7,9-10,14-15,18,22,24H,6,8,11-12H2,(H,34,38)/t22-,24+/m0/s1
InChIKeyXAFZFGYTXBDBEZ-LADGPHEKSA-N
XLogP2.98
TPSA150.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.02
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 156621538) is (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is N#Cc1ccnc(N2[C@H](C(=O)N(c3cc(F)c[n+]([O-])c3)[C@@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCS2(=O)=O)c1.
What is the InChIKey of (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The InChIKey is XAFZFGYTXBDBEZ-LADGPHEKSA-N. The full InChI is InChI=1S/C27H22ClF3N6O5S/c28-21-4-2-1-3-20(21)24(25(38)34-18-11-27(30,31)12-18)36(19-10-17(29)14-35(40)15-19)26(39)22-6-8-43(41,42)37(22)23-9-16(13-32)5-7-33-23/h1-5,7,9-10,14-15,18,22,24H,6,8,11-12H2,(H,34,38)/t22-,24+/m0/s1.
What are the key properties of (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 635.02 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 156621538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).