(2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide

C23H21ClF2N4O3 — CID 118322398

IUPAC(2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
SMILESCC(=O)n1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIInChI=1S/C23H21ClF2N4O3/c1-13(31)29-12-18(16-6-2-3-8-19(16)29)28-22(32)20-9-15(25)11-30(20)23(33)27-10-14-5-4-7-17(24)21(14)26/h2-8,12,15,20H,9-11H2,1H3,(H,27,33)(H,28,32)/t15-,20+/m1/s1
InChIKeyNXNVBVMBGQLNHW-QRWLVFNGSA-N
MW474.90 g/mol
LogP4.35
Rot. Bonds4

About (2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide

(2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide (PubChem CID 118322398) has the molecular formula C23H21ClF2N4O3 and a molecular weight of 474.90 g/mol. Its IUPAC name is (2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
PubChem CID118322398
Molecular FormulaC23H21ClF2N4O3
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC Name(2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
SMILESCC(=O)n1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIInChI=1S/C23H21ClF2N4O3/c1-13(31)29-12-18(16-6-2-3-8-19(16)29)28-22(32)20-9-15(25)11-30(20)23(33)27-10-14-5-4-7-17(24)21(14)26/h2-8,12,15,20H,9-11H2,1H3,(H,27,33)(H,28,32)/t15-,20+/m1/s1
InChIKeyNXNVBVMBGQLNHW-QRWLVFNGSA-N
XLogP4.35
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 134202795
(2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118323454
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
(2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide
CID 71042441
1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123994505
(2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 126643505
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide
CID 89216505
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide
CID 130322772
(2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide
CID 130322813
3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 157227470
(2S,4R)-1-[2-(6-acetylthieno[2,3-b]pyrrol-4-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 118323385
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide (CID 118322398) is (2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide is CC(=O)n1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)NCc2cccc(Cl)c2F)c2ccccc21.
What is the InChIKey of (2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide?
The InChIKey is NXNVBVMBGQLNHW-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3/c1-13(31)29-12-18(16-6-2-3-8-19(16)29)28-22(32)20-9-15(25)11-30(20)23(33)27-10-14-5-4-7-17(24)21(14)26/h2-8,12,15,20H,9-11H2,1H3,(H,27,33)(H,28,32)/t15-,20+/m1/s1.
What are the key properties of (2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide?
(2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide has a molecular weight of 474.90 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 118322398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).