(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide

C31H27F3N6O2 — CID 175520705

IUPAC(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cncc(C#CCN(C(=O)[C@@H]2CCCN2c2nc(C)cc(C(F)(F)F)c2C#N)c2cccc(C)c2)c1
InChIInChI=1S/C31H27F3N6O2/c1-4-28(41)38-23-16-22(18-36-19-23)9-6-12-39(24-10-5-8-20(2)14-24)30(42)27-11-7-13-40(27)29-25(17-35)26(31(32,33)34)15-21(3)37-29/h4-5,8,10,14-16,18-19,27H,1,7,11-13H2,2-3H3,(H,38,41)/t27-/m0/s1
InChIKeyGPFISMLOOGRBRI-MHZLTWQESA-N
MW572.59 g/mol
LogP5.16
Rot. Bonds6

About (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide

(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide (PubChem CID 175520705) has the molecular formula C31H27F3N6O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide
PubChem CID175520705
Molecular FormulaC31H27F3N6O2
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cncc(C#CCN(C(=O)[C@@H]2CCCN2c2nc(C)cc(C(F)(F)F)c2C#N)c2cccc(C)c2)c1
InChIInChI=1S/C31H27F3N6O2/c1-4-28(41)38-23-16-22(18-36-19-23)9-6-12-39(24-10-5-8-20(2)14-24)30(42)27-11-7-13-40(27)29-25(17-35)26(31(32,33)34)15-21(3)37-29/h4-5,8,10,14-16,18-19,27H,1,7,11-13H2,2-3H3,(H,38,41)/t27-/m0/s1
InChIKeyGPFISMLOOGRBRI-MHZLTWQESA-N
XLogP5.16
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide (CID 175520705) is (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide is C=CC(=O)Nc1cncc(C#CCN(C(=O)[C@@H]2CCCN2c2nc(C)cc(C(F)(F)F)c2C#N)c2cccc(C)c2)c1.
What is the InChIKey of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide?
The InChIKey is GPFISMLOOGRBRI-MHZLTWQESA-N. The full InChI is InChI=1S/C31H27F3N6O2/c1-4-28(41)38-23-16-22(18-36-19-23)9-6-12-39(24-10-5-8-20(2)14-24)30(42)27-11-7-13-40(27)29-25(17-35)26(31(32,33)34)15-21(3)37-29/h4-5,8,10,14-16,18-19,27H,1,7,11-13H2,2-3H3,(H,38,41)/t27-/m0/s1.
What are the key properties of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide has a molecular weight of 572.59 g/mol, XLogP of 5.16, 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-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175520705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).