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N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

C27H28ClF3N8O3 — CID 155098880

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2cn(C3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCN3)CC2)c(Cl)c1
InChIInChI=1S/C27H28ClF3N8O3/c1-36-21(18-14-39(16-3-4-16)35-22(18)27(29,30)31)13-33-23(36)24(40)34-15-2-5-17(19(28)12-15)25(41)37-8-10-38(11-9-37)26(42)20-6-7-32-20/h2,5,12-14,16,20,32H,3-4,6-11H2,1H3,(H,34,40)
InChIKeyNQCRAPRHHQYFPK-UHFFFAOYSA-N
MW605.02 g/mol
LogP3.19
Rot. Bonds6

About N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 155098880) has the molecular formula C27H28ClF3N8O3 and a molecular weight of 605.02 g/mol. Its IUPAC name is N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID155098880
Molecular FormulaC27H28ClF3N8O3
Molecular Weight605.02 g/mol
Exact Mass604.19
IUPAC NameN-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2cn(C3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCN3)CC2)c(Cl)c1
InChIInChI=1S/C27H28ClF3N8O3/c1-36-21(18-14-39(16-3-4-16)35-22(18)27(29,30)31)13-33-23(36)24(40)34-15-2-5-17(19(28)12-15)25(41)37-8-10-38(11-9-37)26(42)20-6-7-32-20/h2,5,12-14,16,20,32H,3-4,6-11H2,1H3,(H,34,40)
InChIKeyNQCRAPRHHQYFPK-UHFFFAOYSA-N
XLogP3.19
TPSA117.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.02
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (CID 155098880) is N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is Cn1c(-c2cn(C3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCN3)CC2)c(Cl)c1.
What is the InChIKey of N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is NQCRAPRHHQYFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O3/c1-36-21(18-14-39(16-3-4-16)35-22(18)27(29,30)31)13-33-23(36)24(40)34-15-2-5-17(19(28)12-15)25(41)37-8-10-38(11-9-37)26(42)20-6-7-32-20/h2,5,12-14,16,20,32H,3-4,6-11H2,1H3,(H,34,40).
What are the key properties of N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?
N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 605.02 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155098880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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