(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C31H31F2N5O3 — CID 165139204

IUPAC(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCn1c(=O)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3(C)CC3)c(F)n2)c2ccccc21
InChIInChI=1S/C31H31F2N5O3/c1-31(14-15-31)21-12-13-22(34-28(21)33)27(19-8-4-3-5-9-19)35-29(40)25-16-20(32)17-37(25)26(39)18-38-24-11-7-6-10-23(24)36(2)30(38)41/h3-13,20,25,27H,14-18H2,1-2H3,(H,35,40)/t20-,25+,27+/m1/s1
InChIKeyJMWVGDFYEZFTCY-RAHIQWLESA-N
MW559.62 g/mol
LogP3.77
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139204) has the molecular formula C31H31F2N5O3 and a molecular weight of 559.62 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139204
Molecular FormulaC31H31F2N5O3
Molecular Weight559.62 g/mol
Exact Mass559.24
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCn1c(=O)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3(C)CC3)c(F)n2)c2ccccc21
InChIInChI=1S/C31H31F2N5O3/c1-31(14-15-31)21-12-13-22(34-28(21)33)27(19-8-4-3-5-9-19)35-29(40)25-16-20(32)17-37(25)26(39)18-38-24-11-7-6-10-23(24)36(2)30(38)41/h3-13,20,25,27H,14-18H2,1-2H3,(H,35,40)/t20-,25+,27+/m1/s1
InChIKeyJMWVGDFYEZFTCY-RAHIQWLESA-N
XLogP3.77
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139204) is (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide is Cn1c(=O)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3(C)CC3)c(F)n2)c2ccccc21.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is JMWVGDFYEZFTCY-RAHIQWLESA-N. The full InChI is InChI=1S/C31H31F2N5O3/c1-31(14-15-31)21-12-13-22(34-28(21)33)27(19-8-4-3-5-9-19)35-29(40)25-16-20(32)17-37(25)26(39)18-38-24-11-7-6-10-23(24)36(2)30(38)41/h3-13,20,25,27H,14-18H2,1-2H3,(H,35,40)/t20-,25+,27+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 559.62 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).