N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid

C36H42F3N9O5 — CID 155098392

IUPACN-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid
SMILESCCc1cc(NC(=O)c2ncc(-c3cn(Cc4cccnc4)nc3C(F)(F)F)n2C)ccc1C(=O)N1CCN(C(=O)C2CCN(C)CC2)CC1.O=CO
InChIInChI=1S/C35H40F3N9O3.CH2O2/c1-4-24-18-26(7-8-27(24)34(50)46-16-14-45(15-17-46)33(49)25-9-12-43(2)13-10-25)41-32(48)31-40-20-29(44(31)3)28-22-47(42-30(28)35(36,37)38)21-23-6-5-11-39-19-23;2-1-3/h5-8,11,18-20,22,25H,4,9-10,12-17,21H2,1-3H3,(H,41,48);1H,(H,2,3)
InChIKeyBBAINCWOMMSHLE-UHFFFAOYSA-N
MW737.78 g/mol
LogP3.89
Rot. Bonds8

About N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid

N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid (PubChem CID 155098392) has the molecular formula C36H42F3N9O5 and a molecular weight of 737.78 g/mol. Its IUPAC name is N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid.

Molecular Properties

Compound NameN-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid
PubChem CID155098392
Molecular FormulaC36H42F3N9O5
Molecular Weight737.78 g/mol
Exact Mass737.33
IUPAC NameN-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid
SMILESCCc1cc(NC(=O)c2ncc(-c3cn(Cc4cccnc4)nc3C(F)(F)F)n2C)ccc1C(=O)N1CCN(C(=O)C2CCN(C)CC2)CC1.O=CO
InChIInChI=1S/C35H40F3N9O3.CH2O2/c1-4-24-18-26(7-8-27(24)34(50)46-16-14-45(15-17-46)33(49)25-9-12-43(2)13-10-25)41-32(48)31-40-20-29(44(31)3)28-22-47(42-30(28)35(36,37)38)21-23-6-5-11-39-19-23;2-1-3/h5-8,11,18-20,22,25H,4,9-10,12-17,21H2,1-3H3,(H,41,48);1H,(H,2,3)
InChIKeyBBAINCWOMMSHLE-UHFFFAOYSA-N
XLogP3.89
TPSA158.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.78
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid?
The IUPAC name of N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid (CID 155098392) is N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid.
What is the SMILES notation for N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid?
The canonical SMILES for N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid is CCc1cc(NC(=O)c2ncc(-c3cn(Cc4cccnc4)nc3C(F)(F)F)n2C)ccc1C(=O)N1CCN(C(=O)C2CCN(C)CC2)CC1.O=CO.
What is the InChIKey of N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid?
The InChIKey is BBAINCWOMMSHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N9O3.CH2O2/c1-4-24-18-26(7-8-27(24)34(50)46-16-14-45(15-17-46)33(49)25-9-12-43(2)13-10-25)41-32(48)31-40-20-29(44(31)3)28-22-47(42-30(28)35(36,37)38)21-23-6-5-11-39-19-23;2-1-3/h5-8,11,18-20,22,25H,4,9-10,12-17,21H2,1-3H3,(H,41,48);1H,(H,2,3).
What are the key properties of N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid?
N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid has a molecular weight of 737.78 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid is sourced from PubChem (CID 155098392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).