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N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide

C30H24ClF4N5O3 — CID 123241813

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(Cl)cc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)C1CCC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(F)c1
InChIInChI=1S/C30H24ClF4N5O3/c1-16-2-3-18(31)9-23(16)27(28(42)38-21-13-30(34,35)14-21)39(22-11-19(32)10-20(33)12-22)29(43)24-4-5-26(41)40(24)25-8-17(15-36)6-7-37-25/h2-3,6-12,21,24,27H,4-5,13-14H2,1H3,(H,38,42)
InChIKeyGJTKNEFJJRXWBG-UHFFFAOYSA-N
MW614.00 g/mol
LogP5.38
Rot. Bonds7

About N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide

N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 123241813) has the molecular formula C30H24ClF4N5O3 and a molecular weight of 614.00 g/mol. Its IUPAC name is N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID123241813
Molecular FormulaC30H24ClF4N5O3
Molecular Weight614.00 g/mol
Exact Mass613.15
IUPAC NameN-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccc(Cl)cc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)C1CCC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(F)c1
InChIInChI=1S/C30H24ClF4N5O3/c1-16-2-3-18(31)9-23(16)27(28(42)38-21-13-30(34,35)14-21)39(22-11-19(32)10-20(33)12-22)29(43)24-4-5-26(41)40(24)25-8-17(15-36)6-7-37-25/h2-3,6-12,21,24,27H,4-5,13-14H2,1H3,(H,38,42)
InChIKeyGJTKNEFJJRXWBG-UHFFFAOYSA-N
XLogP5.38
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.00
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 123241813) is N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide is Cc1ccc(Cl)cc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)C1CCC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is GJTKNEFJJRXWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF4N5O3/c1-16-2-3-18(31)9-23(16)27(28(42)38-21-13-30(34,35)14-21)39(22-11-19(32)10-20(33)12-22)29(43)24-4-5-26(41)40(24)25-8-17(15-36)6-7-37-25/h2-3,6-12,21,24,27H,4-5,13-14H2,1H3,(H,38,42).
What are the key properties of N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?
N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 614.00 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123241813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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