1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide

C27H27FN4O3 — CID 67985269

IUPAC1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide
SMILESCc1cc(-c2nn(C3CCCC(CO)(Oc4cccc(F)c4)C3)c3ccc(C(N)=O)cc23)ccn1
InChIInChI=1S/C27H27FN4O3/c1-17-12-18(9-11-30-17)25-23-13-19(26(29)34)7-8-24(23)32(31-25)21-5-3-10-27(15-21,16-33)35-22-6-2-4-20(28)14-22/h2,4,6-9,11-14,21,33H,3,5,10,15-16H2,1H3,(H2,29,34)
InChIKeyXRTPOFPRJRRJRD-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.57
Rot. Bonds6

About 1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide

1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide (PubChem CID 67985269) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide
PubChem CID67985269
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide
SMILESCc1cc(-c2nn(C3CCCC(CO)(Oc4cccc(F)c4)C3)c3ccc(C(N)=O)cc23)ccn1
InChIInChI=1S/C27H27FN4O3/c1-17-12-18(9-11-30-17)25-23-13-19(26(29)34)7-8-24(23)32(31-25)21-5-3-10-27(15-21,16-33)35-22-6-2-4-20(28)14-22/h2,4,6-9,11-14,21,33H,3,5,10,15-16H2,1H3,(H2,29,34)
InChIKeyXRTPOFPRJRRJRD-UHFFFAOYSA-N
XLogP4.57
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide?
The IUPAC name of 1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide (CID 67985269) is 1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide.
What is the SMILES notation for 1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide?
The canonical SMILES for 1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide is Cc1cc(-c2nn(C3CCCC(CO)(Oc4cccc(F)c4)C3)c3ccc(C(N)=O)cc23)ccn1.
What is the InChIKey of 1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide?
The InChIKey is XRTPOFPRJRRJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-17-12-18(9-11-30-17)25-23-13-19(26(29)34)7-8-24(23)32(31-25)21-5-3-10-27(15-21,16-33)35-22-6-2-4-20(28)14-22/h2,4,6-9,11-14,21,33H,3,5,10,15-16H2,1H3,(H2,29,34).
What are the key properties of 1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide?
1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)indazole-5-carboxamide is sourced from PubChem (CID 67985269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).