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

C23H20ClFN6O2 — CID 118329416

IUPAC(2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide
SMILESCC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(Cl)n3)[nH]2)c2ccccc21
InChIInChI=1S/C23H20ClFN6O2/c1-13(32)30-12-18(15-5-2-3-7-19(15)30)29-23(33)31-11-14(25)9-20(31)22-26-10-17(28-22)16-6-4-8-21(24)27-16/h2-8,10,12,14,20H,9,11H2,1H3,(H,26,28)(H,29,33)/t14-,20+/m1/s1
InChIKeyCNYNIQJLYYPVTA-VLIAUNLRSA-N
MW466.90 g/mol
LogP5.06
Rot. Bonds3

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

(2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide (PubChem CID 118329416) has the molecular formula C23H20ClFN6O2 and a molecular weight of 466.90 g/mol. Its IUPAC name is (2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide
PubChem CID118329416
Molecular FormulaC23H20ClFN6O2
Molecular Weight466.90 g/mol
Exact Mass466.13
IUPAC Name(2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide
SMILESCC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(Cl)n3)[nH]2)c2ccccc21
InChIInChI=1S/C23H20ClFN6O2/c1-13(32)30-12-18(15-5-2-3-7-19(15)30)29-23(33)31-11-14(25)9-20(31)22-26-10-17(28-22)16-6-4-8-21(24)27-16/h2-8,10,12,14,20H,9,11H2,1H3,(H,26,28)(H,29,33)/t14-,20+/m1/s1
InChIKeyCNYNIQJLYYPVTA-VLIAUNLRSA-N
XLogP5.06
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 55.06
H-Bond Donors ≤ 52
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)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide (CID 118329416) is (2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide is CC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(Cl)n3)[nH]2)c2ccccc21.
What is the InChIKey of (2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide?
The InChIKey is CNYNIQJLYYPVTA-VLIAUNLRSA-N. The full InChI is InChI=1S/C23H20ClFN6O2/c1-13(32)30-12-18(15-5-2-3-7-19(15)30)29-23(33)31-11-14(25)9-20(31)22-26-10-17(28-22)16-6-4-8-21(24)27-16/h2-8,10,12,14,20H,9,11H2,1H3,(H,26,28)(H,29,33)/t14-,20+/m1/s1.
What are the key properties of (2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide?
(2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide has a molecular weight of 466.90 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-acetylindol-3-yl)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 118329416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).