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

C30H26F4N6O2 — CID 175520723

IUPAC(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)Nc1cccc(C#CCN(C(=O)[C@@H]2CCCN2c2nc(C)cc(C(F)(F)F)c2C#N)c2ccc(F)cc2)n1
InChIInChI=1S/C30H26F4N6O2/c1-3-27(41)38-26-10-4-7-21(37-26)8-5-15-39(22-13-11-20(31)12-14-22)29(42)25-9-6-16-40(25)28-23(18-35)24(30(32,33)34)17-19(2)36-28/h4,7,10-14,17,25H,3,6,9,15-16H2,1-2H3,(H,37,38,41)/t25-/m0/s1
InChIKeySOIVUHJPWGAVQJ-VWLOTQADSA-N
MW578.57 g/mol
LogP5.22
Rot. Bonds6

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

(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide (PubChem CID 175520723) has the molecular formula C30H26F4N6O2 and a molecular weight of 578.57 g/mol. Its IUPAC name is (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide
PubChem CID175520723
Molecular FormulaC30H26F4N6O2
Molecular Weight578.57 g/mol
Exact Mass578.21
IUPAC Name(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)Nc1cccc(C#CCN(C(=O)[C@@H]2CCCN2c2nc(C)cc(C(F)(F)F)c2C#N)c2ccc(F)cc2)n1
InChIInChI=1S/C30H26F4N6O2/c1-3-27(41)38-26-10-4-7-21(37-26)8-5-15-39(22-13-11-20(31)12-14-22)29(42)25-9-6-16-40(25)28-23(18-35)24(30(32,33)34)17-19(2)36-28/h4,7,10-14,17,25H,3,6,9,15-16H2,1-2H3,(H,37,38,41)/t25-/m0/s1
InChIKeySOIVUHJPWGAVQJ-VWLOTQADSA-N
XLogP5.22
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide (CID 175520723) is (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide is CCC(=O)Nc1cccc(C#CCN(C(=O)[C@@H]2CCCN2c2nc(C)cc(C(F)(F)F)c2C#N)c2ccc(F)cc2)n1.
What is the InChIKey of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide?
The InChIKey is SOIVUHJPWGAVQJ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H26F4N6O2/c1-3-27(41)38-26-10-4-7-21(37-26)8-5-15-39(22-13-11-20(31)12-14-22)29(42)25-9-6-16-40(25)28-23(18-35)24(30(32,33)34)17-19(2)36-28/h4,7,10-14,17,25H,3,6,9,15-16H2,1-2H3,(H,37,38,41)/t25-/m0/s1.
What are the key properties of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide has a molecular weight of 578.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175520723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).