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

C35H40F3N9O5 — CID 155098881

IUPACN-[3-ethyl-4-[4-(piperidine-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)C2CCNCC2)CC1.O=CO
InChIInChI=1S/C34H38F3N9O3.CH2O2/c1-3-23-17-25(6-7-26(23)33(49)45-15-13-44(14-16-45)32(48)24-8-11-38-12-9-24)41-31(47)30-40-19-28(43(30)2)27-21-46(42-29(27)34(35,36)37)20-22-5-4-10-39-18-22;2-1-3/h4-7,10,17-19,21,24,38H,3,8-9,11-16,20H2,1-2H3,(H,41,47);1H,(H,2,3)
InChIKeyANVKVNINFSMQNL-UHFFFAOYSA-N
MW723.76 g/mol
LogP3.55
Rot. Bonds8

About N-[3-ethyl-4-[4-(piperidine-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-(piperidine-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 155098881) has the molecular formula C35H40F3N9O5 and a molecular weight of 723.76 g/mol. Its IUPAC name is N-[3-ethyl-4-[4-(piperidine-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-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid
PubChem CID155098881
Molecular FormulaC35H40F3N9O5
Molecular Weight723.76 g/mol
Exact Mass723.31
IUPAC NameN-[3-ethyl-4-[4-(piperidine-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)C2CCNCC2)CC1.O=CO
InChIInChI=1S/C34H38F3N9O3.CH2O2/c1-3-23-17-25(6-7-26(23)33(49)45-15-13-44(14-16-45)32(48)24-8-11-38-12-9-24)41-31(47)30-40-19-28(43(30)2)27-21-46(42-29(27)34(35,36)37)20-22-5-4-10-39-18-22;2-1-3/h4-7,10,17-19,21,24,38H,3,8-9,11-16,20H2,1-2H3,(H,41,47);1H,(H,2,3)
InChIKeyANVKVNINFSMQNL-UHFFFAOYSA-N
XLogP3.55
TPSA167.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.76
LogP ≤ 53.55
H-Bond Donors ≤ 53
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-(piperidine-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-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;formic acid (CID 155098881) is N-[3-ethyl-4-[4-(piperidine-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-(piperidine-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-(piperidine-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)C2CCNCC2)CC1.O=CO.
What is the InChIKey of N-[3-ethyl-4-[4-(piperidine-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 ANVKVNINFSMQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N9O3.CH2O2/c1-3-23-17-25(6-7-26(23)33(49)45-15-13-44(14-16-45)32(48)24-8-11-38-12-9-24)41-31(47)30-40-19-28(43(30)2)27-21-46(42-29(27)34(35,36)37)20-22-5-4-10-39-18-22;2-1-3/h4-7,10,17-19,21,24,38H,3,8-9,11-16,20H2,1-2H3,(H,41,47);1H,(H,2,3).
What are the key properties of N-[3-ethyl-4-[4-(piperidine-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-(piperidine-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 723.76 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-4-[4-(piperidine-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 155098881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).