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

C30H29F2N5O2 — CID 165138761

IUPAC(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3cnc4ccccc43)c3ccccc3)nc2F)CC1
InChIInChI=1S/C30H29F2N5O2/c1-30(13-14-30)21-11-12-23(34-28(21)32)27(19-7-3-2-4-8-19)35-29(39)25-15-20(31)16-37(25)26(38)17-36-18-33-22-9-5-6-10-24(22)36/h2-12,18,20,25,27H,13-17H2,1H3,(H,35,39)/t20-,25+,27+/m1/s1
InChIKeyDOVOQWBIUKIKCN-RAHIQWLESA-N
MW529.59 g/mol
LogP4.47
Rot. Bonds7

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

(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165138761) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165138761
Molecular FormulaC30H29F2N5O2
Molecular Weight529.59 g/mol
Exact Mass529.23
IUPAC Name(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3cnc4ccccc43)c3ccccc3)nc2F)CC1
InChIInChI=1S/C30H29F2N5O2/c1-30(13-14-30)21-11-12-23(34-28(21)32)27(19-7-3-2-4-8-19)35-29(39)25-15-20(31)16-37(25)26(38)17-36-18-33-22-9-5-6-10-24(22)36/h2-12,18,20,25,27H,13-17H2,1H3,(H,35,39)/t20-,25+,27+/m1/s1
InChIKeyDOVOQWBIUKIKCN-RAHIQWLESA-N
XLogP4.47
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.47
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-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide (CID 165138761) is (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide is CC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3cnc4ccccc43)c3ccccc3)nc2F)CC1.
What is the InChIKey of (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is DOVOQWBIUKIKCN-RAHIQWLESA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-30(13-14-30)21-11-12-23(34-28(21)32)27(19-7-3-2-4-8-19)35-29(39)25-15-20(31)16-37(25)26(38)17-36-18-33-22-9-5-6-10-24(22)36/h2-12,18,20,25,27H,13-17H2,1H3,(H,35,39)/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-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 4.47, 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-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).