(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide

C30H28F2N4O2 — CID 165138633

IUPAC(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cnc2ccccc21
InChIInChI=1S/C30H28F2N4O2/c31-22-15-27(36(16-22)28(37)17-35-18-33-25-8-4-5-9-26(25)35)30(38)34-29(20-6-2-1-3-7-20)21-12-13-23(19-10-11-19)24(32)14-21/h1-9,12-14,18-19,22,27,29H,10-11,15-17H2,(H,34,38)/t22-,27+,29+/m1/s1
InChIKeyZKBRGQJIZMYLLB-RVBRUHEGSA-N
MW514.58 g/mol
LogP4.90
Rot. Bonds7

About (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165138633) has the molecular formula C30H28F2N4O2 and a molecular weight of 514.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165138633
Molecular FormulaC30H28F2N4O2
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Name(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cnc2ccccc21
InChIInChI=1S/C30H28F2N4O2/c31-22-15-27(36(16-22)28(37)17-35-18-33-25-8-4-5-9-26(25)35)30(38)34-29(20-6-2-1-3-7-20)21-12-13-23(19-10-11-19)24(32)14-21/h1-9,12-14,18-19,22,27,29H,10-11,15-17H2,(H,34,38)/t22-,27+,29+/m1/s1
InChIKeyZKBRGQJIZMYLLB-RVBRUHEGSA-N
XLogP4.90
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide (CID 165138633) is (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cnc2ccccc21.
What is the InChIKey of (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ZKBRGQJIZMYLLB-RVBRUHEGSA-N. The full InChI is InChI=1S/C30H28F2N4O2/c31-22-15-27(36(16-22)28(37)17-35-18-33-25-8-4-5-9-26(25)35)30(38)34-29(20-6-2-1-3-7-20)21-12-13-23(19-10-11-19)24(32)14-21/h1-9,12-14,18-19,22,27,29H,10-11,15-17H2,(H,34,38)/t22-,27+,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(benzimidazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165138633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).