(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C29H23ClF2N6O3 — CID 126618610

IUPAC(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C29H23ClF2N6O3/c1-15(39)27-19-5-2-3-8-22(19)38(36-27)13-24(40)37-12-16(31)11-23(37)29(41)35-20-7-4-6-18(26(20)32)17-9-10-21-28(25(17)30)34-14-33-21/h2-10,14,16,23H,11-13H2,1H3,(H,33,34)(H,35,41)/t16-,23+/m1/s1
InChIKeyATSPQHYKZNNJQE-MWTRTKDXSA-N
MW576.99 g/mol
LogP5.15
Rot. Bonds6

About (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126618610) has the molecular formula C29H23ClF2N6O3 and a molecular weight of 576.99 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126618610
Molecular FormulaC29H23ClF2N6O3
Molecular Weight576.99 g/mol
Exact Mass576.15
IUPAC Name(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccccc12
InChIInChI=1S/C29H23ClF2N6O3/c1-15(39)27-19-5-2-3-8-22(19)38(36-27)13-24(40)37-12-16(31)11-23(37)29(41)35-20-7-4-6-18(26(20)32)17-9-10-21-28(25(17)30)34-14-33-21/h2-10,14,16,23H,11-13H2,1H3,(H,33,34)(H,35,41)/t16-,23+/m1/s1
InChIKeyATSPQHYKZNNJQE-MWTRTKDXSA-N
XLogP5.15
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.99
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126618610) is (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4[nH]cnc4c3Cl)c2F)c2ccccc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ATSPQHYKZNNJQE-MWTRTKDXSA-N. The full InChI is InChI=1S/C29H23ClF2N6O3/c1-15(39)27-19-5-2-3-8-22(19)38(36-27)13-24(40)37-12-16(31)11-23(37)29(41)35-20-7-4-6-18(26(20)32)17-9-10-21-28(25(17)30)34-14-33-21/h2-10,14,16,23H,11-13H2,1H3,(H,33,34)(H,35,41)/t16-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 576.99 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126618610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).