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

C29H24ClF3N6O3 — CID 155769572

IUPAC(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide
SMILESCN1C[C@@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N(c2cc(C#N)ccn2)C1=O
InChIInChI=1S/C29H24ClF3N6O3/c1-37-16-23(39(28(37)42)24-11-17(15-34)9-10-35-24)27(41)38(20-6-4-5-18(31)12-20)25(21-7-2-3-8-22(21)30)26(40)36-19-13-29(32,33)14-19/h2-12,19,23,25H,13-14,16H2,1H3,(H,36,40)/t23-,25-/m0/s1
InChIKeyAHQAKBHZGHUNQX-ZCYQVOJMSA-N
MW597.00 g/mol
LogP4.67
Rot. Bonds7

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

(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide (PubChem CID 155769572) has the molecular formula C29H24ClF3N6O3 and a molecular weight of 597.00 g/mol. Its IUPAC name is (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide
PubChem CID155769572
Molecular FormulaC29H24ClF3N6O3
Molecular Weight597.00 g/mol
Exact Mass596.16
IUPAC Name(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide
SMILESCN1C[C@@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N(c2cc(C#N)ccn2)C1=O
InChIInChI=1S/C29H24ClF3N6O3/c1-37-16-23(39(28(37)42)24-11-17(15-34)9-10-35-24)27(41)38(20-6-4-5-18(31)12-20)25(21-7-2-3-8-22(21)30)26(40)36-19-13-29(32,33)14-19/h2-12,19,23,25H,13-14,16H2,1H3,(H,36,40)/t23-,25-/m0/s1
InChIKeyAHQAKBHZGHUNQX-ZCYQVOJMSA-N
XLogP4.67
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.00
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide (CID 155769572) is (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide is CN1C[C@@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N(c2cc(C#N)ccn2)C1=O.
What is the InChIKey of (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide?
The InChIKey is AHQAKBHZGHUNQX-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H24ClF3N6O3/c1-37-16-23(39(28(37)42)24-11-17(15-34)9-10-35-24)27(41)38(20-6-4-5-18(31)12-20)25(21-7-2-3-8-22(21)30)26(40)36-19-13-29(32,33)14-19/h2-12,19,23,25H,13-14,16H2,1H3,(H,36,40)/t23-,25-/m0/s1.
What are the key properties of (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide has a molecular weight of 597.00 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 155769572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).