N-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide

C21H20ClF3N4O2 — CID 163400222

IUPACN-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2cnn(C3CCC(CO)CC3)c2cc1Cl)c1ncccc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N4O2/c22-16-9-18-13(10-27-29(18)14-5-3-12(11-30)4-6-14)8-17(16)28-20(31)19-15(21(23,24)25)2-1-7-26-19/h1-2,7-10,12,14,30H,3-6,11H2,(H,28,31)
InChIKeyHHBRJWHJCOTJCS-UHFFFAOYSA-N
MW452.86 g/mol
LogP5.08
Rot. Bonds4

About N-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide

N-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 163400222) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is N-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID163400222
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC NameN-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2cnn(C3CCC(CO)CC3)c2cc1Cl)c1ncccc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N4O2/c22-16-9-18-13(10-27-29(18)14-5-3-12(11-30)4-6-14)8-17(16)28-20(31)19-15(21(23,24)25)2-1-7-26-19/h1-2,7-10,12,14,30H,3-6,11H2,(H,28,31)
InChIKeyHHBRJWHJCOTJCS-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-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide (CID 163400222) is N-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1cc2cnn(C3CCC(CO)CC3)c2cc1Cl)c1ncccc1C(F)(F)F.
What is the InChIKey of N-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is HHBRJWHJCOTJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c22-16-9-18-13(10-27-29(18)14-5-3-12(11-30)4-6-14)8-17(16)28-20(31)19-15(21(23,24)25)2-1-7-26-19/h1-2,7-10,12,14,30H,3-6,11H2,(H,28,31).
What are the key properties of N-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-chloro-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(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-1-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 163400222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).