(3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

C28H23ClF3N5O4S — CID 142547299

IUPAC(3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESN#Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)[C@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCS2(=O)=O)c1
InChIInChI=1S/C28H23ClF3N5O4S/c29-22-7-2-1-6-21(22)25(26(38)35-19-14-28(31,32)15-19)36(20-5-3-4-18(30)13-20)27(39)23-9-11-42(40,41)37(23)24-12-17(16-33)8-10-34-24/h1-8,10,12-13,19,23,25H,9,11,14-15H2,(H,35,38)/t23-,25-/m0/s1
InChIKeyLJHJHBULGHFPID-ZCYQVOJMSA-N
MW618.04 g/mol
LogP4.34
Rot. Bonds7

About (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

(3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 142547299) has the molecular formula C28H23ClF3N5O4S and a molecular weight of 618.04 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
PubChem CID142547299
Molecular FormulaC28H23ClF3N5O4S
Molecular Weight618.04 g/mol
Exact Mass617.11
IUPAC Name(3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESN#Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)[C@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCS2(=O)=O)c1
InChIInChI=1S/C28H23ClF3N5O4S/c29-22-7-2-1-6-21(22)25(26(38)35-19-14-28(31,32)15-19)36(20-5-3-4-18(30)13-20)27(39)23-9-11-42(40,41)37(23)24-12-17(16-33)8-10-34-24/h1-8,10,12-13,19,23,25H,9,11,14-15H2,(H,35,38)/t23-,25-/m0/s1
InChIKeyLJHJHBULGHFPID-ZCYQVOJMSA-N
XLogP4.34
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.04
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 142547299) is (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is N#Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)[C@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCS2(=O)=O)c1.
What is the InChIKey of (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The InChIKey is LJHJHBULGHFPID-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H23ClF3N5O4S/c29-22-7-2-1-6-21(22)25(26(38)35-19-14-28(31,32)15-19)36(20-5-3-4-18(30)13-20)27(39)23-9-11-42(40,41)37(23)24-12-17(16-33)8-10-34-24/h1-8,10,12-13,19,23,25H,9,11,14-15H2,(H,35,38)/t23-,25-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
(3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 618.04 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 142547299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).