1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

C30H26F3N5O3 — CID 123313756

IUPAC1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)C1CCC(=O)N1c1cccc(C#N)n1)c1cccc(F)c1
InChIInChI=1S/C30H26F3N5O3/c1-18-6-2-3-10-23(18)27(28(40)36-21-15-30(32,33)16-21)37(22-9-4-7-19(31)14-22)29(41)24-12-13-26(39)38(24)25-11-5-8-20(17-34)35-25/h2-11,14,21,24,27H,12-13,15-16H2,1H3,(H,36,40)
InChIKeyNCWLYTXZEHYLLQ-UHFFFAOYSA-N
MW561.56 g/mol
LogP4.58
Rot. Bonds7

About 1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 123313756) has the molecular formula C30H26F3N5O3 and a molecular weight of 561.56 g/mol. Its IUPAC name is 1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID123313756
Molecular FormulaC30H26F3N5O3
Molecular Weight561.56 g/mol
Exact Mass561.20
IUPAC Name1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)C1CCC(=O)N1c1cccc(C#N)n1)c1cccc(F)c1
InChIInChI=1S/C30H26F3N5O3/c1-18-6-2-3-10-23(18)27(28(40)36-21-15-30(32,33)16-21)37(22-9-4-7-19(31)14-22)29(41)24-12-13-26(39)38(24)25-11-5-8-20(17-34)35-25/h2-11,14,21,24,27H,12-13,15-16H2,1H3,(H,36,40)
InChIKeyNCWLYTXZEHYLLQ-UHFFFAOYSA-N
XLogP4.58
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 123313756) is 1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is Cc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)C1CCC(=O)N1c1cccc(C#N)n1)c1cccc(F)c1.
What is the InChIKey of 1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is NCWLYTXZEHYLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3/c1-18-6-2-3-10-23(18)27(28(40)36-21-15-30(32,33)16-21)37(22-9-4-7-19(31)14-22)29(41)24-12-13-26(39)38(24)25-11-5-8-20(17-34)35-25/h2-11,14,21,24,27H,12-13,15-16H2,1H3,(H,36,40).
What are the key properties of 1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 561.56 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123313756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).