2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide

C30H26ClF4N5O3 — CID 123435401

IUPAC2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide
SMILESN#Cc1ccnc(N2C(=O)CCC2COCN(c2cc(F)cc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C30H26ClF4N5O3/c31-25-4-2-1-3-24(25)28(29(42)38-21-13-30(34,35)14-21)39(23-11-19(32)10-20(33)12-23)17-43-16-22-5-6-27(41)40(22)26-9-18(15-36)7-8-37-26/h1-4,7-12,21-22,28H,5-6,13-14,16-17H2,(H,38,42)
InChIKeyGTTJYGRPIDYFMB-UHFFFAOYSA-N
MW616.02 g/mol
LogP5.52
Rot. Bonds10

About 2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide

2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide (PubChem CID 123435401) has the molecular formula C30H26ClF4N5O3 and a molecular weight of 616.02 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide
PubChem CID123435401
Molecular FormulaC30H26ClF4N5O3
Molecular Weight616.02 g/mol
Exact Mass615.17
IUPAC Name2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide
SMILESN#Cc1ccnc(N2C(=O)CCC2COCN(c2cc(F)cc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C30H26ClF4N5O3/c31-25-4-2-1-3-24(25)28(29(42)38-21-13-30(34,35)14-21)39(23-11-19(32)10-20(33)12-23)17-43-16-22-5-6-27(41)40(22)26-9-18(15-36)7-8-37-26/h1-4,7-12,21-22,28H,5-6,13-14,16-17H2,(H,38,42)
InChIKeyGTTJYGRPIDYFMB-UHFFFAOYSA-N
XLogP5.52
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.02
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide?
The IUPAC name of 2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide (CID 123435401) is 2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide.
What is the SMILES notation for 2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide?
The canonical SMILES for 2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide is N#Cc1ccnc(N2C(=O)CCC2COCN(c2cc(F)cc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.
What is the InChIKey of 2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide?
The InChIKey is GTTJYGRPIDYFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF4N5O3/c31-25-4-2-1-3-24(25)28(29(42)38-21-13-30(34,35)14-21)39(23-11-19(32)10-20(33)12-23)17-43-16-22-5-6-27(41)40(22)26-9-18(15-36)7-8-37-26/h1-4,7-12,21-22,28H,5-6,13-14,16-17H2,(H,38,42).
What are the key properties of 2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide?
2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 616.02 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-[N-[[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]methoxymethyl]-3,5-difluoroanilino]-N-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 123435401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).