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

C27H28N4O3 — CID 57411728

IUPACN-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCC(CO)(Oc5ccccc5)C4)cc23)ccn1
InChIInChI=1S/C27H28N4O3/c1-18-14-19(11-13-28-18)25-23-15-20(9-10-24(23)30-31-25)26(33)29-21-6-5-12-27(16-21,17-32)34-22-7-3-2-4-8-22/h2-4,7-11,13-15,21,32H,5-6,12,16-17H2,1H3,(H,29,33)(H,30,31)
InChIKeyZJTLCBBHIFABMI-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.42
Rot. Bonds6

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

N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 57411728) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID57411728
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCC(CO)(Oc5ccccc5)C4)cc23)ccn1
InChIInChI=1S/C27H28N4O3/c1-18-14-19(11-13-28-18)25-23-15-20(9-10-24(23)30-31-25)26(33)29-21-6-5-12-27(16-21,17-32)34-22-7-3-2-4-8-22/h2-4,7-11,13-15,21,32H,5-6,12,16-17H2,1H3,(H,29,33)(H,30,31)
InChIKeyZJTLCBBHIFABMI-UHFFFAOYSA-N
XLogP4.42
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 57411728) is N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCC(CO)(Oc5ccccc5)C4)cc23)ccn1.
What is the InChIKey of N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is ZJTLCBBHIFABMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-18-14-19(11-13-28-18)25-23-15-20(9-10-24(23)30-31-25)26(33)29-21-6-5-12-27(16-21,17-32)34-22-7-3-2-4-8-22/h2-4,7-11,13-15,21,32H,5-6,12,16-17H2,1H3,(H,29,33)(H,30,31).
What are the key properties of N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)-3-phenoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 57411728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).