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

C23H20ClFN6O2 — CID 118323512

IUPAC3-[[(2S,4R)-2-[5-(3-chlorophenyl)-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)c3)[nH]2)c2ccccc21
InChIInChI=1S/C23H20ClFN6O2/c24-14-5-3-4-13(8-14)17-10-27-21(28-17)20-9-15(25)11-31(20)23(33)29-18-12-30(22(26)32)19-7-2-1-6-16(18)19/h1-8,10,12,15,20H,9,11H2,(H2,26,32)(H,27,28)(H,29,33)/t15-,20+/m1/s1
InChIKeyGKVOELZIFNVMIX-QRWLVFNGSA-N
MW466.90 g/mol
LogP4.93
Rot. Bonds3

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

3-[[(2S,4R)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide (PubChem CID 118323512) has the molecular formula C23H20ClFN6O2 and a molecular weight of 466.90 g/mol. Its IUPAC name is 3-[[(2S,4R)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide.

Molecular Properties

Compound Name3-[[(2S,4R)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide
PubChem CID118323512
Molecular FormulaC23H20ClFN6O2
Molecular Weight466.90 g/mol
Exact Mass466.13
IUPAC Name3-[[(2S,4R)-2-[5-(3-chlorophenyl)-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)c3)[nH]2)c2ccccc21
InChIInChI=1S/C23H20ClFN6O2/c24-14-5-3-4-13(8-14)17-10-27-21(28-17)20-9-15(25)11-31(20)23(33)29-18-12-30(22(26)32)19-7-2-1-6-16(18)19/h1-8,10,12,15,20H,9,11H2,(H2,26,32)(H,27,28)(H,29,33)/t15-,20+/m1/s1
InChIKeyGKVOELZIFNVMIX-QRWLVFNGSA-N
XLogP4.93
TPSA109.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4R)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The IUPAC name of 3-[[(2S,4R)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide (CID 118323512) is 3-[[(2S,4R)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide.
What is the SMILES notation for 3-[[(2S,4R)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The canonical SMILES for 3-[[(2S,4R)-2-[5-(3-chlorophenyl)-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)c3)[nH]2)c2ccccc21.
What is the InChIKey of 3-[[(2S,4R)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The InChIKey is GKVOELZIFNVMIX-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H20ClFN6O2/c24-14-5-3-4-13(8-14)17-10-27-21(28-17)20-9-15(25)11-31(20)23(33)29-18-12-30(22(26)32)19-7-2-1-6-16(18)19/h1-8,10,12,15,20H,9,11H2,(H2,26,32)(H,27,28)(H,29,33)/t15-,20+/m1/s1.
What are the key properties of 3-[[(2S,4R)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
3-[[(2S,4R)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide has a molecular weight of 466.90 g/mol, XLogP of 4.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4R)-2-[5-(3-chlorophenyl)-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carbonyl]amino]indole-1-carboxamide is sourced from PubChem (CID 118323512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).