6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide

C45H39F8N5O2 — CID 138721979

IUPAC6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide
SMILESCc1cc(C(=O)NCCCc2ccc(-c3cc(Cc4ccc(C(=O)NCCCc5ccc(-c6cccc(C(F)(F)F)c6F)cc5)cn4)cc(C(F)(F)F)c3F)cc2)n(C)n1
InChIInChI=1S/C45H39F8N5O2/c1-27-22-39(58(2)57-27)43(60)55-21-5-7-29-12-16-32(17-13-29)36-24-30(25-38(41(36)47)45(51,52)53)23-34-19-18-33(26-56-34)42(59)54-20-4-6-28-10-14-31(15-11-28)35-8-3-9-37(40(35)46)44(48,49)50/h3,8-19,22,24-26H,4-7,20-21,23H2,1-2H3,(H,54,59)(H,55,60)
InChIKeyXAAICHHIVFHACQ-UHFFFAOYSA-N
MW833.82 g/mol
LogP10.09
Rot. Bonds14

About 6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide

6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide (PubChem CID 138721979) has the molecular formula C45H39F8N5O2 and a molecular weight of 833.82 g/mol. Its IUPAC name is 6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide
PubChem CID138721979
Molecular FormulaC45H39F8N5O2
Molecular Weight833.82 g/mol
Exact Mass833.30
IUPAC Name6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide
SMILESCc1cc(C(=O)NCCCc2ccc(-c3cc(Cc4ccc(C(=O)NCCCc5ccc(-c6cccc(C(F)(F)F)c6F)cc5)cn4)cc(C(F)(F)F)c3F)cc2)n(C)n1
InChIInChI=1S/C45H39F8N5O2/c1-27-22-39(58(2)57-27)43(60)55-21-5-7-29-12-16-32(17-13-29)36-24-30(25-38(41(36)47)45(51,52)53)23-34-19-18-33(26-56-34)42(59)54-20-4-6-28-10-14-31(15-11-28)35-8-3-9-37(40(35)46)44(48,49)50/h3,8-19,22,24-26H,4-7,20-21,23H2,1-2H3,(H,54,59)(H,55,60)
InChIKeyXAAICHHIVFHACQ-UHFFFAOYSA-N
XLogP10.09
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.82
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide with MolForge

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Related Compounds

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CID 49837887
N-(5-((4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamoyl)-2-methylphenyl)-5-(1-methyl-1H-pyrazol-4-yl)nicotinamide
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(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
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5-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridine-3-carboxamide
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CID 11495877
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CID 45138007
1-(4-Fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 45138012
N-Cyclopropyl-3-(8-(2-fluoro-4-(trifluoromethyl)phenyl)-1-methyl-2-oxo-1,2-dihydropyrido[3,2-d]pyridazin-3-yl)-4-methylbenzamide
CID 52948227
6-(4-(4-(1H-pyrazol-1-yl)benzoyl)piperidine-1-carbonyl)-N-(1-(4-cyanobenzyl)piperidin-4-yl)nicotinamide
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CID 73051086
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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide (CID 138721979) is 6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide is Cc1cc(C(=O)NCCCc2ccc(-c3cc(Cc4ccc(C(=O)NCCCc5ccc(-c6cccc(C(F)(F)F)c6F)cc5)cn4)cc(C(F)(F)F)c3F)cc2)n(C)n1.
What is the InChIKey of 6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide?
The InChIKey is XAAICHHIVFHACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39F8N5O2/c1-27-22-39(58(2)57-27)43(60)55-21-5-7-29-12-16-32(17-13-29)36-24-30(25-38(41(36)47)45(51,52)53)23-34-19-18-33(26-56-34)42(59)54-20-4-6-28-10-14-31(15-11-28)35-8-3-9-37(40(35)46)44(48,49)50/h3,8-19,22,24-26H,4-7,20-21,23H2,1-2H3,(H,54,59)(H,55,60).
What are the key properties of 6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide?
6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide has a molecular weight of 833.82 g/mol, XLogP of 10.09, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[4-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propyl]phenyl]-4-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-[3-[4-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 138721979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).