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

C27H27FN4O3 — CID 57410534

IUPACN-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCC(CO)(Oc5cccc(F)c5)C4)cc23)ccn1
InChIInChI=1S/C27H27FN4O3/c1-17-12-18(9-11-29-17)25-23-13-19(7-8-24(23)31-32-25)26(34)30-21-5-3-10-27(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,(H,30,34)(H,31,32)
InChIKeyILAORNIARQAMBR-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.55
Rot. Bonds6

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

N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 57410534) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID57410534
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC NameN-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCC(CO)(Oc5cccc(F)c5)C4)cc23)ccn1
InChIInChI=1S/C27H27FN4O3/c1-17-12-18(9-11-29-17)25-23-13-19(7-8-24(23)31-32-25)26(34)30-21-5-3-10-27(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,(H,30,34)(H,31,32)
InChIKeyILAORNIARQAMBR-UHFFFAOYSA-N
XLogP4.55
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 57410534) is N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCC(CO)(Oc5cccc(F)c5)C4)cc23)ccn1.
What is the InChIKey of N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is ILAORNIARQAMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-17-12-18(9-11-29-17)25-23-13-19(7-8-24(23)31-32-25)26(34)30-21-5-3-10-27(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,(H,30,34)(H,31,32).
What are the key properties of N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 57410534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).