1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide

C29H23F4N7O2 — CID 175520712

IUPAC1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc(C#CCN(C(=O)C2CCCN2c2nc(C)cc(C(F)(F)F)c2C#N)c2ccc(F)cc2)ncn1
InChIInChI=1S/C29H23F4N7O2/c1-3-26(41)38-25-15-20(35-17-36-25)6-4-12-39(21-10-8-19(30)9-11-21)28(42)24-7-5-13-40(24)27-22(16-34)23(29(31,32)33)14-18(2)37-27/h3,8-11,14-15,17,24H,1,5,7,12-13H2,2H3,(H,35,36,38,41)
InChIKeyWLOPQYGEJLVYKF-UHFFFAOYSA-N
MW577.54 g/mol
LogP4.39
Rot. Bonds6

About 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide

1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide (PubChem CID 175520712) has the molecular formula C29H23F4N7O2 and a molecular weight of 577.54 g/mol. Its IUPAC name is 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide
PubChem CID175520712
Molecular FormulaC29H23F4N7O2
Molecular Weight577.54 g/mol
Exact Mass577.18
IUPAC Name1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc(C#CCN(C(=O)C2CCCN2c2nc(C)cc(C(F)(F)F)c2C#N)c2ccc(F)cc2)ncn1
InChIInChI=1S/C29H23F4N7O2/c1-3-26(41)38-25-15-20(35-17-36-25)6-4-12-39(21-10-8-19(30)9-11-21)28(42)24-7-5-13-40(24)27-22(16-34)23(29(31,32)33)14-18(2)37-27/h3,8-11,14-15,17,24H,1,5,7,12-13H2,2H3,(H,35,36,38,41)
InChIKeyWLOPQYGEJLVYKF-UHFFFAOYSA-N
XLogP4.39
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide (CID 175520712) is 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide is C=CC(=O)Nc1cc(C#CCN(C(=O)C2CCCN2c2nc(C)cc(C(F)(F)F)c2C#N)c2ccc(F)cc2)ncn1.
What is the InChIKey of 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide?
The InChIKey is WLOPQYGEJLVYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N7O2/c1-3-26(41)38-25-15-20(35-17-36-25)6-4-12-39(21-10-8-19(30)9-11-21)28(42)24-7-5-13-40(24)27-22(16-34)23(29(31,32)33)14-18(2)37-27/h3,8-11,14-15,17,24H,1,5,7,12-13H2,2H3,(H,35,36,38,41).
What are the key properties of 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide?
1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide has a molecular weight of 577.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175520712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).