N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

C30H28ClF3N10O6 — CID 162739585

About N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (PubChem CID 162739585) has the molecular formula C30H28ClF3N10O6 and a molecular weight of 717.07 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
• PubChem CID: 162739585
• Molecular Formula: C30H28ClF3N10O6
• Molecular Weight: 717.07 g/mol
• Exact Mass: 716.18
• IUPAC Name: N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
• SMILES: Cn1c(-c2cn(-c3ccc([N+](=O)[O-])cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)c(Cl)c1
• InChI: InChI=1S/C30H28ClF3N10O6/c1-40-23(20-15-43(39-25(20)30(32,33)34)24-5-3-17(12-36-24)44(49)50)14-37-26(40)27(46)38-16-2-4-19(21(31)10-16)28(47)41-6-8-42(9-7-41)29(48)22-11-18(45)13-35-22/h2-5,10,12,14-15,18,22,35,45H,6-9,11,13H2,1H3,(H,38,46)/t18-,22+/m1/s1
• InChIKey: RLGRBZTXGOGFFQ-GCJKJVERSA-N
• XLogP: 2.51
• TPSA: 193.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.07
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (CID 162739585) is N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is Cn1c(-c2cn(-c3ccc([N+](=O)[O-])cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)c(Cl)c1.

What is the InChIKey of N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The InChIKey is RLGRBZTXGOGFFQ-GCJKJVERSA-N. The full InChI is InChI=1S/C30H28ClF3N10O6/c1-40-23(20-15-43(39-25(20)30(32,33)34)24-5-3-17(12-36-24)44(49)50)14-37-26(40)27(46)38-16-2-4-19(21(31)10-16)28(47)41-6-8-42(9-7-41)29(48)22-11-18(45)13-35-22/h2-5,10,12,14-15,18,22,35,45H,6-9,11,13H2,1H3,(H,38,46)/t18-,22+/m1/s1.

What are the key properties of N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide has a molecular weight of 717.07 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(5-nitro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is sourced from PubChem (CID 162739585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).