(2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide

C36H32F2N4O3 — CID 144912360

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3C)c2F)c2ccc(-c3ccc(C)nc3)cc12
InChIInChI=1S/C36H32F2N4O3/c1-21-7-4-5-8-27(21)28-9-6-10-31(35(28)38)40-36(45)33-16-26(37)18-42(33)34(44)20-41-19-30(23(3)43)29-15-24(13-14-32(29)41)25-12-11-22(2)39-17-25/h4-15,17,19,26,33H,16,18,20H2,1-3H3,(H,40,45)/t26-,33+/m1/s1
InChIKeyOFOUSANVYQAHFF-NYFMKLKXSA-N
MW606.67 g/mol
LogP6.91
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 144912360) has the molecular formula C36H32F2N4O3 and a molecular weight of 606.67 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID144912360
Molecular FormulaC36H32F2N4O3
Molecular Weight606.67 g/mol
Exact Mass606.24
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3C)c2F)c2ccc(-c3ccc(C)nc3)cc12
InChIInChI=1S/C36H32F2N4O3/c1-21-7-4-5-8-27(21)28-9-6-10-31(35(28)38)40-36(45)33-16-26(37)18-42(33)34(44)20-41-19-30(23(3)43)29-15-24(13-14-32(29)41)25-12-11-22(2)39-17-25/h4-15,17,19,26,33H,16,18,20H2,1-3H3,(H,40,45)/t26-,33+/m1/s1
InChIKeyOFOUSANVYQAHFF-NYFMKLKXSA-N
XLogP6.91
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

AM-1220, (+-)-
CID 9929889
Lly-507
CID 91623361
Maleimide derivative, 12
CID 44263384
1-(4-benzoylpiperazin-1-yl)-2-(4,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506237
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione
CID 507809
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507824
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507847
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
CID 507868
Piperazine, 1-(1H-indol-3-yloxoacetyl)-4-phenyl-
CID 3054779
Men-10930
CID 9916428

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide (CID 144912360) is (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3C)c2F)c2ccc(-c3ccc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is OFOUSANVYQAHFF-NYFMKLKXSA-N. The full InChI is InChI=1S/C36H32F2N4O3/c1-21-7-4-5-8-27(21)28-9-6-10-31(35(28)38)40-36(45)33-16-26(37)18-42(33)34(44)20-41-19-30(23(3)43)29-15-24(13-14-32(29)41)25-12-11-22(2)39-17-25/h4-15,17,19,26,33H,16,18,20H2,1-3H3,(H,40,45)/t26-,33+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 606.67 g/mol, XLogP of 6.91, 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-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144912360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).