(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

C29H29F2N5O2 — CID 165140134

IUPAC(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cnc3ccccc32)c2ccccc2)nc1F
InChIInChI=1S/C29H29F2N5O2/c1-18(2)21-12-13-23(33-28(21)31)27(19-8-4-3-5-9-19)34-29(38)25-14-20(30)15-36(25)26(37)16-35-17-32-22-10-6-7-11-24(22)35/h3-13,17-18,20,25,27H,14-16H2,1-2H3,(H,34,38)/t20-,25+,27+/m1/s1
InChIKeyNFMJCVNRRJSWAT-RAHIQWLESA-N
MW517.58 g/mol
LogP4.54
Rot. Bonds7

About (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165140134) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165140134
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cnc3ccccc32)c2ccccc2)nc1F
InChIInChI=1S/C29H29F2N5O2/c1-18(2)21-12-13-23(33-28(21)31)27(19-8-4-3-5-9-19)34-29(38)25-14-20(30)15-36(25)26(37)16-35-17-32-22-10-6-7-11-24(22)35/h3-13,17-18,20,25,27H,14-16H2,1-2H3,(H,34,38)/t20-,25+,27+/m1/s1
InChIKeyNFMJCVNRRJSWAT-RAHIQWLESA-N
XLogP4.54
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165140134) is (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cnc3ccccc32)c2ccccc2)nc1F.
What is the InChIKey of (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is NFMJCVNRRJSWAT-RAHIQWLESA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-18(2)21-12-13-23(33-28(21)31)27(19-8-4-3-5-9-19)34-29(38)25-14-20(30)15-36(25)26(37)16-35-17-32-22-10-6-7-11-24(22)35/h3-13,17-18,20,25,27H,14-16H2,1-2H3,(H,34,38)/t20-,25+,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).