(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide

C30H27ClF4N6O3 — CID 163733174

IUPAC(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide
SMILESCC1([C@@H](C(=O)NC2CC(F)(F)C2)N(C(=O)[C@@H]2CNCC(=O)N2c2cc(C#N)ccn2)c2cc(F)cc(F)c2)C=CC=CC1Cl
InChIInChI=1S/C30H27ClF4N6O3/c1-29(6-3-2-4-23(29)31)26(27(43)39-20-12-30(34,35)13-20)40(21-10-18(32)9-19(33)11-21)28(44)22-15-37-16-25(42)41(22)24-8-17(14-36)5-7-38-24/h2-11,20,22-23,26,37H,12-13,15-16H2,1H3,(H,39,43)/t22-,23?,26+,29?/m0/s1
InChIKeyLBIWWBIXOCVYAJ-PZODVEEISA-N
MW631.03 g/mol
LogP3.59
Rot. Bonds7

About (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide

(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide (PubChem CID 163733174) has the molecular formula C30H27ClF4N6O3 and a molecular weight of 631.03 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide
PubChem CID163733174
Molecular FormulaC30H27ClF4N6O3
Molecular Weight631.03 g/mol
Exact Mass630.18
IUPAC Name(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide
SMILESCC1([C@@H](C(=O)NC2CC(F)(F)C2)N(C(=O)[C@@H]2CNCC(=O)N2c2cc(C#N)ccn2)c2cc(F)cc(F)c2)C=CC=CC1Cl
InChIInChI=1S/C30H27ClF4N6O3/c1-29(6-3-2-4-23(29)31)26(27(43)39-20-12-30(34,35)13-20)40(21-10-18(32)9-19(33)11-21)28(44)22-15-37-16-25(42)41(22)24-8-17(14-36)5-7-38-24/h2-11,20,22-23,26,37H,12-13,15-16H2,1H3,(H,39,43)/t22-,23?,26+,29?/m0/s1
InChIKeyLBIWWBIXOCVYAJ-PZODVEEISA-N
XLogP3.59
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.03
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide (CID 163733174) is (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide is CC1([C@@H](C(=O)NC2CC(F)(F)C2)N(C(=O)[C@@H]2CNCC(=O)N2c2cc(C#N)ccn2)c2cc(F)cc(F)c2)C=CC=CC1Cl.
What is the InChIKey of (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide?
The InChIKey is LBIWWBIXOCVYAJ-PZODVEEISA-N. The full InChI is InChI=1S/C30H27ClF4N6O3/c1-29(6-3-2-4-23(29)31)26(27(43)39-20-12-30(34,35)13-20)40(21-10-18(32)9-19(33)11-21)28(44)22-15-37-16-25(42)41(22)24-8-17(14-36)5-7-38-24/h2-11,20,22-23,26,37H,12-13,15-16H2,1H3,(H,39,43)/t22-,23?,26+,29?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide?
(2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide has a molecular weight of 631.03 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 163733174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).