4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide

C28H26F3N5O — CID 162619756

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide
SMILESCc1cn(-c2cc(NC(=O)C3CCC(C)C(C#Cc4cnc5[nH]ccc5c4)C3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H26F3N5O/c1-17-3-5-22(10-20(17)6-4-19-9-21-7-8-32-26(21)33-14-19)27(37)35-24-11-23(28(29,30)31)12-25(13-24)36-15-18(2)34-16-36/h7-9,11-17,20,22H,3,5,10H2,1-2H3,(H,32,33)(H,35,37)
InChIKeyZBDQUABFSXOQHZ-UHFFFAOYSA-N
MW505.54 g/mol
LogP6.12
Rot. Bonds3

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide (PubChem CID 162619756) has the molecular formula C28H26F3N5O and a molecular weight of 505.54 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide
PubChem CID162619756
Molecular FormulaC28H26F3N5O
Molecular Weight505.54 g/mol
Exact Mass505.21
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide
SMILESCc1cn(-c2cc(NC(=O)C3CCC(C)C(C#Cc4cnc5[nH]ccc5c4)C3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H26F3N5O/c1-17-3-5-22(10-20(17)6-4-19-9-21-7-8-32-26(21)33-14-19)27(37)35-24-11-23(28(29,30)31)12-25(13-24)36-15-18(2)34-16-36/h7-9,11-17,20,22H,3,5,10H2,1-2H3,(H,32,33)(H,35,37)
InChIKeyZBDQUABFSXOQHZ-UHFFFAOYSA-N
XLogP6.12
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide (CID 162619756) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide is Cc1cn(-c2cc(NC(=O)C3CCC(C)C(C#Cc4cnc5[nH]ccc5c4)C3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide?
The InChIKey is ZBDQUABFSXOQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O/c1-17-3-5-22(10-20(17)6-4-19-9-21-7-8-32-26(21)33-14-19)27(37)35-24-11-23(28(29,30)31)12-25(13-24)36-15-18(2)34-16-36/h7-9,11-17,20,22H,3,5,10H2,1-2H3,(H,32,33)(H,35,37).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide has a molecular weight of 505.54 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162619756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).