(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide

C30H25ClF4N6O3 — CID 71657354

IUPAC(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide
SMILESCN1CC(=O)N(c2cc(C#N)ccn2)[C@H](C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)C1
InChIInChI=1S/C30H25ClF4N6O3/c1-39-15-24(41(26(42)16-39)25-8-17(14-36)6-7-37-25)29(44)40(21-10-18(32)9-19(33)11-21)27(22-4-2-3-5-23(22)31)28(43)38-20-12-30(34,35)13-20/h2-11,20,24,27H,12-13,15-16H2,1H3,(H,38,43)/t24-,27-/m0/s1
InChIKeyQJEBLQACNOGKQO-IGKIAQTJSA-N
MW629.01 g/mol
LogP4.22
Rot. Bonds7

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide (PubChem CID 71657354) has the molecular formula C30H25ClF4N6O3 and a molecular weight of 629.01 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide
PubChem CID71657354
Molecular FormulaC30H25ClF4N6O3
Molecular Weight629.01 g/mol
Exact Mass628.16
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide
SMILESCN1CC(=O)N(c2cc(C#N)ccn2)[C@H](C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)C1
InChIInChI=1S/C30H25ClF4N6O3/c1-39-15-24(41(26(42)16-39)25-8-17(14-36)6-7-37-25)29(44)40(21-10-18(32)9-19(33)11-21)27(22-4-2-3-5-23(22)31)28(43)38-20-12-30(34,35)13-20/h2-11,20,24,27H,12-13,15-16H2,1H3,(H,38,43)/t24-,27-/m0/s1
InChIKeyQJEBLQACNOGKQO-IGKIAQTJSA-N
XLogP4.22
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.01
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide (CID 71657354) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide is CN1CC(=O)N(c2cc(C#N)ccn2)[C@H](C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)C1.
What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide?
The InChIKey is QJEBLQACNOGKQO-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H25ClF4N6O3/c1-39-15-24(41(26(42)16-39)25-8-17(14-36)6-7-37-25)29(44)40(21-10-18(32)9-19(33)11-21)27(22-4-2-3-5-23(22)31)28(43)38-20-12-30(34,35)13-20/h2-11,20,24,27H,12-13,15-16H2,1H3,(H,38,43)/t24-,27-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide?
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide has a molecular weight of 629.01 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-methyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 71657354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).