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

C31H31F2N5O2 — CID 165138645

IUPAC(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-methylbenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1nc2ccccc2n1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2(C)CC2)c(F)n1
InChIInChI=1S/C31H31F2N5O2/c1-19-34-23-10-6-7-11-25(23)37(19)18-27(39)38-17-21(32)16-26(38)30(40)36-28(20-8-4-3-5-9-20)24-13-12-22(29(33)35-24)31(2)14-15-31/h3-13,21,26,28H,14-18H2,1-2H3,(H,36,40)/t21-,26+,28+/m1/s1
InChIKeyYKWGERSFOZZMBK-LARUCZGFSA-N
MW543.62 g/mol
LogP4.78
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-methylbenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138645) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-methylbenzimidazol-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-methylbenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138645
Molecular FormulaC31H31F2N5O2
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-methylbenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1nc2ccccc2n1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2(C)CC2)c(F)n1
InChIInChI=1S/C31H31F2N5O2/c1-19-34-23-10-6-7-11-25(23)37(19)18-27(39)38-17-21(32)16-26(38)30(40)36-28(20-8-4-3-5-9-20)24-13-12-22(29(33)35-24)31(2)14-15-31/h3-13,21,26,28H,14-18H2,1-2H3,(H,36,40)/t21-,26+,28+/m1/s1
InChIKeyYKWGERSFOZZMBK-LARUCZGFSA-N
XLogP4.78
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.78
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)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-methylbenzimidazol-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-methylbenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138645) is (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-methylbenzimidazol-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-methylbenzimidazol-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-methylbenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide is Cc1nc2ccccc2n1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2(C)CC2)c(F)n1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-methylbenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is YKWGERSFOZZMBK-LARUCZGFSA-N. The full InChI is InChI=1S/C31H31F2N5O2/c1-19-34-23-10-6-7-11-25(23)37(19)18-27(39)38-17-21(32)16-26(38)30(40)36-28(20-8-4-3-5-9-20)24-13-12-22(29(33)35-24)31(2)14-15-31/h3-13,21,26,28H,14-18H2,1-2H3,(H,36,40)/t21-,26+,28+/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-methylbenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2-methylbenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 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-methylbenzimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).