N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

C23H26F3N5O2 — CID 155448913

IUPACN-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCC1CCC(n2cc3cc(NC(=O)c4cnc(C(F)(F)F)nc4)c(C(C)(C)O)cc3n2)CC1
InChIInChI=1S/C23H26F3N5O2/c1-13-4-6-16(7-5-13)31-12-14-8-19(17(22(2,3)33)9-18(14)30-31)29-20(32)15-10-27-21(28-11-15)23(24,25)26/h8-13,16,33H,4-7H2,1-3H3,(H,29,32)
InChIKeyJWCGVMFKIAQDTJ-UHFFFAOYSA-N
MW461.49 g/mol
LogP5.08
Rot. Bonds4

About N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 155448913) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID155448913
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC NameN-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCC1CCC(n2cc3cc(NC(=O)c4cnc(C(F)(F)F)nc4)c(C(C)(C)O)cc3n2)CC1
InChIInChI=1S/C23H26F3N5O2/c1-13-4-6-16(7-5-13)31-12-14-8-19(17(22(2,3)33)9-18(14)30-31)29-20(32)15-10-27-21(28-11-15)23(24,25)26/h8-13,16,33H,4-7H2,1-3H3,(H,29,32)
InChIKeyJWCGVMFKIAQDTJ-UHFFFAOYSA-N
XLogP5.08
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 155448913) is N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is CC1CCC(n2cc3cc(NC(=O)c4cnc(C(F)(F)F)nc4)c(C(C)(C)O)cc3n2)CC1.
What is the InChIKey of N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is JWCGVMFKIAQDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-13-4-6-16(7-5-13)31-12-14-8-19(17(22(2,3)33)9-18(14)30-31)29-20(32)15-10-27-21(28-11-15)23(24,25)26/h8-13,16,33H,4-7H2,1-3H3,(H,29,32).
What are the key properties of N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-hydroxypropan-2-yl)-2-(4-methylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 155448913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).