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

C22H19ClFN7O2 — CID 134202796

IUPAC3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(Cl)n3)[nH]2)c2ccccc21
InChIInChI=1S/C22H19ClFN7O2/c23-19-7-3-5-14(27-19)15-9-26-20(28-15)18-8-12(24)10-31(18)22(33)29-16-11-30(21(25)32)17-6-2-1-4-13(16)17/h1-7,9,11-12,18H,8,10H2,(H2,25,32)(H,26,28)(H,29,33)/t12-,18+/m1/s1
InChIKeyUSKPWOFZAOEGNE-XIKOKIGWSA-N
MW467.89 g/mol
LogP4.32
Rot. Bonds3

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

3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide (PubChem CID 134202796) has the molecular formula C22H19ClFN7O2 and a molecular weight of 467.89 g/mol. Its IUPAC name is 3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide.

Molecular Properties

Compound Name3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
PubChem CID134202796
Molecular FormulaC22H19ClFN7O2
Molecular Weight467.89 g/mol
Exact Mass467.13
IUPAC Name3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(Cl)n3)[nH]2)c2ccccc21
InChIInChI=1S/C22H19ClFN7O2/c23-19-7-3-5-14(27-19)15-9-26-20(28-15)18-8-12(24)10-31(18)22(33)29-16-11-30(21(25)32)17-6-2-1-4-13(16)17/h1-7,9,11-12,18H,8,10H2,(H2,25,32)(H,26,28)(H,29,33)/t12-,18+/m1/s1
InChIKeyUSKPWOFZAOEGNE-XIKOKIGWSA-N
XLogP4.32
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 54.32
H-Bond Donors ≤ 53
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 3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The IUPAC name of 3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide (CID 134202796) is 3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide.
What is the SMILES notation for 3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The canonical SMILES for 3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide is NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(Cl)n3)[nH]2)c2ccccc21.
What is the InChIKey of 3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The InChIKey is USKPWOFZAOEGNE-XIKOKIGWSA-N. The full InChI is InChI=1S/C22H19ClFN7O2/c23-19-7-3-5-14(27-19)15-9-26-20(28-15)18-8-12(24)10-31(18)22(33)29-16-11-30(21(25)32)17-6-2-1-4-13(16)17/h1-7,9,11-12,18H,8,10H2,(H2,25,32)(H,26,28)(H,29,33)/t12-,18+/m1/s1.
What are the key properties of 3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide has a molecular weight of 467.89 g/mol, XLogP of 4.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide is sourced from PubChem (CID 134202796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).