(2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C24H24ClFN4O3 — CID 126628922

IUPAC(2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2cc(C)c(C)cc12
InChIInChI=1S/C24H24ClFN4O3/c1-13-7-17-18(15(3)31)11-29(19(17)8-14(13)2)12-23(32)30-10-16(26)9-20(30)24(33)28-22-6-4-5-21(25)27-22/h4-8,11,16,20H,9-10,12H2,1-3H3,(H,27,28,33)/t16-,20+/m1/s1
InChIKeyPSADLTBHMAQUEY-UZLBHIALSA-N
MW470.93 g/mol
LogP4.09
Rot. Bonds5

About (2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126628922) has the molecular formula C24H24ClFN4O3 and a molecular weight of 470.93 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126628922
Molecular FormulaC24H24ClFN4O3
Molecular Weight470.93 g/mol
Exact Mass470.15
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2cc(C)c(C)cc12
InChIInChI=1S/C24H24ClFN4O3/c1-13-7-17-18(15(3)31)11-29(19(17)8-14(13)2)12-23(32)30-10-16(26)9-20(30)24(33)28-22-6-4-5-21(25)27-22/h4-8,11,16,20H,9-10,12H2,1-3H3,(H,27,28,33)/t16-,20+/m1/s1
InChIKeyPSADLTBHMAQUEY-UZLBHIALSA-N
XLogP4.09
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 54.09
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)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126628922) is (2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2cc(C)c(C)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is PSADLTBHMAQUEY-UZLBHIALSA-N. The full InChI is InChI=1S/C24H24ClFN4O3/c1-13-7-17-18(15(3)31)11-29(19(17)8-14(13)2)12-23(32)30-10-16(26)9-20(30)24(33)28-22-6-4-5-21(25)27-22/h4-8,11,16,20H,9-10,12H2,1-3H3,(H,27,28,33)/t16-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5,6-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 470.93 g/mol, XLogP of 4.09, 5 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-dimethylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126628922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).