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

C30H29F2N5O3 — CID 165139344

IUPAC(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3c(=O)[nH]c4ccccc43)c3ccccc3)nc2F)CC1
InChIInChI=1S/C30H29F2N5O3/c1-30(13-14-30)20-11-12-22(33-27(20)32)26(18-7-3-2-4-8-18)35-28(39)24-15-19(31)16-36(24)25(38)17-37-23-10-6-5-9-21(23)34-29(37)40/h2-12,19,24,26H,13-17H2,1H3,(H,34,40)(H,35,39)/t19-,24+,26+/m1/s1
InChIKeyAAOXHPMDHRWKMH-LUPFDQBXSA-N
MW545.59 g/mol
LogP3.76
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139344) has the molecular formula C30H29F2N5O3 and a molecular weight of 545.59 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-oxo-3H-benzimidazol-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-(2-oxo-3H-benzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139344
Molecular FormulaC30H29F2N5O3
Molecular Weight545.59 g/mol
Exact Mass545.22
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3c(=O)[nH]c4ccccc43)c3ccccc3)nc2F)CC1
InChIInChI=1S/C30H29F2N5O3/c1-30(13-14-30)20-11-12-22(33-27(20)32)26(18-7-3-2-4-8-18)35-28(39)24-15-19(31)16-36(24)25(38)17-37-23-10-6-5-9-21(23)34-29(37)40/h2-12,19,24,26H,13-17H2,1H3,(H,34,40)(H,35,39)/t19-,24+,26+/m1/s1
InChIKeyAAOXHPMDHRWKMH-LUPFDQBXSA-N
XLogP3.76
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.76
H-Bond Donors ≤ 52
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)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-oxo-3H-benzimidazol-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-(2-oxo-3H-benzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139344) is (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-oxo-3H-benzimidazol-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-(2-oxo-3H-benzimidazol-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-(2-oxo-3H-benzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide is CC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3c(=O)[nH]c4ccccc43)c3ccccc3)nc2F)CC1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is AAOXHPMDHRWKMH-LUPFDQBXSA-N. The full InChI is InChI=1S/C30H29F2N5O3/c1-30(13-14-30)20-11-12-22(33-27(20)32)26(18-7-3-2-4-8-18)35-28(39)24-15-19(31)16-36(24)25(38)17-37-23-10-6-5-9-21(23)34-29(37)40/h2-12,19,24,26H,13-17H2,1H3,(H,34,40)(H,35,39)/t19-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-oxo-3H-benzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).