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

C20H19ClF3N5O2 — CID 164567087

IUPACN-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESO=C(Nc1cc2cn(C3CCC(CO)CC3)nc2cc1Cl)c1cncc(C(F)(F)F)n1
InChIInChI=1S/C20H19ClF3N5O2/c21-14-6-15-12(9-29(28-15)13-3-1-11(10-30)2-4-13)5-16(14)27-19(31)17-7-25-8-18(26-17)20(22,23)24/h5-9,11,13,30H,1-4,10H2,(H,27,31)
InChIKeyXJWAOFUSHHBLSI-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.47
Rot. Bonds4

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

N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 164567087) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
PubChem CID164567087
Molecular FormulaC20H19ClF3N5O2
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC NameN-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESO=C(Nc1cc2cn(C3CCC(CO)CC3)nc2cc1Cl)c1cncc(C(F)(F)F)n1
InChIInChI=1S/C20H19ClF3N5O2/c21-14-6-15-12(9-29(28-15)13-3-1-11(10-30)2-4-13)5-16(14)27-19(31)17-7-25-8-18(26-17)20(22,23)24/h5-9,11,13,30H,1-4,10H2,(H,27,31)
InChIKeyXJWAOFUSHHBLSI-UHFFFAOYSA-N
XLogP4.47
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)pyrazine-2-carboxamide?
The IUPAC name of N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (CID 164567087) is N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is O=C(Nc1cc2cn(C3CCC(CO)CC3)nc2cc1Cl)c1cncc(C(F)(F)F)n1.
What is the InChIKey of N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The InChIKey is XJWAOFUSHHBLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2/c21-14-6-15-12(9-29(28-15)13-3-1-11(10-30)2-4-13)5-16(14)27-19(31)17-7-25-8-18(26-17)20(22,23)24/h5-9,11,13,30H,1-4,10H2,(H,27,31).
What are the key properties of N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 453.85 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[4-(hydroxymethyl)cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 164567087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).