N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide

C21H21F3N4O2 — CID 123495470

IUPACN-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESO=C(NC1CCCCC1O)c1cn(Cc2ccc(C(F)(F)F)nc2)c2cccnc12
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)18-8-7-13(10-26-18)11-28-12-14(19-16(28)5-3-9-25-19)20(30)27-15-4-1-2-6-17(15)29/h3,5,7-10,12,15,17,29H,1-2,4,6,11H2,(H,27,30)
InChIKeyYPYOHMQNCBKCDK-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.53
Rot. Bonds4

About N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide

N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 123495470) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID123495470
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC NameN-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESO=C(NC1CCCCC1O)c1cn(Cc2ccc(C(F)(F)F)nc2)c2cccnc12
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)18-8-7-13(10-26-18)11-28-12-14(19-16(28)5-3-9-25-19)20(30)27-15-4-1-2-6-17(15)29/h3,5,7-10,12,15,17,29H,1-2,4,6,11H2,(H,27,30)
InChIKeyYPYOHMQNCBKCDK-UHFFFAOYSA-N
XLogP3.53
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (CID 123495470) is N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is O=C(NC1CCCCC1O)c1cn(Cc2ccc(C(F)(F)F)nc2)c2cccnc12.
What is the InChIKey of N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is YPYOHMQNCBKCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-21(23,24)18-8-7-13(10-26-18)11-28-12-14(19-16(28)5-3-9-25-19)20(30)27-15-4-1-2-6-17(15)29/h3,5,7-10,12,15,17,29H,1-2,4,6,11H2,(H,27,30).
What are the key properties of N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxycyclohexyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 123495470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).