N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C21H20ClF3N4O2 — CID 163399811

IUPACN-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2cn(C3CCC(CO)CC3)nc2cc1Cl)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H20ClF3N4O2/c22-15-9-17-13(10-29(28-17)14-6-4-12(11-30)5-7-14)8-18(15)27-20(31)16-2-1-3-19(26-16)21(23,24)25/h1-3,8-10,12,14,30H,4-7,11H2,(H,27,31)
InChIKeyUAMPQCZFBOFPJA-UHFFFAOYSA-N
MW452.86 g/mol
LogP5.08
Rot. Bonds4

About N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 163399811) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID163399811
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC NameN-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2cn(C3CCC(CO)CC3)nc2cc1Cl)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H20ClF3N4O2/c22-15-9-17-13(10-29(28-17)14-6-4-12(11-30)5-7-14)8-18(15)27-20(31)16-2-1-3-19(26-16)21(23,24)25/h1-3,8-10,12,14,30H,4-7,11H2,(H,27,31)
InChIKeyUAMPQCZFBOFPJA-UHFFFAOYSA-N
XLogP5.08
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.86
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 163399811) is N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1cc2cn(C3CCC(CO)CC3)nc2cc1Cl)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is UAMPQCZFBOFPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c22-15-9-17-13(10-29(28-17)14-6-4-12(11-30)5-7-14)8-18(15)27-20(31)16-2-1-3-19(26-16)21(23,24)25/h1-3,8-10,12,14,30H,4-7,11H2,(H,27,31).
What are the key properties of N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 452.86 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 163399811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).