N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C26H33FN4O2 — CID 76527399

IUPACN-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NC4CCCC(Oc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C26H33FN4O2/c1-16-13-17(11-12-28-16)25-21-14-18(9-10-23(21)30-31-25)26(32)29-19-5-4-6-20(15-19)33-24-8-3-2-7-22(24)27/h2-3,7-8,11-13,18-21,23,25,30-31H,4-6,9-10,14-15H2,1H3,(H,29,32)
InChIKeyDRGGNNQVBAZKOW-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.97
Rot. Bonds5

About N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 76527399) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID76527399
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC NameN-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NC4CCCC(Oc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C26H33FN4O2/c1-16-13-17(11-12-28-16)25-21-14-18(9-10-23(21)30-31-25)26(32)29-19-5-4-6-20(15-19)33-24-8-3-2-7-22(24)27/h2-3,7-8,11-13,18-21,23,25,30-31H,4-6,9-10,14-15H2,1H3,(H,29,32)
InChIKeyDRGGNNQVBAZKOW-UHFFFAOYSA-N
XLogP3.97
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 76527399) is N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)NC4CCCC(Oc5ccccc5F)C4)CC32)ccn1.
What is the InChIKey of N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is DRGGNNQVBAZKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-16-13-17(11-12-28-16)25-21-14-18(9-10-23(21)30-31-25)26(32)29-19-5-4-6-20(15-19)33-24-8-3-2-7-22(24)27/h2-3,7-8,11-13,18-21,23,25,30-31H,4-6,9-10,14-15H2,1H3,(H,29,32).
What are the key properties of N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 452.57 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluorophenoxy)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 76527399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).