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

C27H35FN4O2 — CID 76524576

IUPACN-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NC4CCCC(O)(Cc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C27H35FN4O2/c1-17-13-18(10-12-29-17)25-22-14-19(8-9-24(22)31-32-25)26(33)30-21-6-4-11-27(34,16-21)15-20-5-2-3-7-23(20)28/h2-3,5,7,10,12-13,19,21-22,24-25,31-32,34H,4,6,8-9,11,14-16H2,1H3,(H,30,33)
InChIKeyUOBKTSYRQYOLNJ-UHFFFAOYSA-N
MW466.60 g/mol
LogP3.50
Rot. Bonds5

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

N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 76524576) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID76524576
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC NameN-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NC4CCCC(O)(Cc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C27H35FN4O2/c1-17-13-18(10-12-29-17)25-22-14-19(8-9-24(22)31-32-25)26(33)30-21-6-4-11-27(34,16-21)15-20-5-2-3-7-23(20)28/h2-3,5,7,10,12-13,19,21-22,24-25,31-32,34H,4,6,8-9,11,14-16H2,1H3,(H,30,33)
InChIKeyUOBKTSYRQYOLNJ-UHFFFAOYSA-N
XLogP3.50
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-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-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 76524576) is N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-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-fluorophenyl)methyl]-3-hydroxycyclohexyl]-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-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)NC4CCCC(O)(Cc5ccccc5F)C4)CC32)ccn1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is UOBKTSYRQYOLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-17-13-18(10-12-29-17)25-22-14-19(8-9-24(22)31-32-25)26(33)30-21-6-4-11-27(34,16-21)15-20-5-2-3-7-23(20)28/h2-3,5,7,10,12-13,19,21-22,24-25,31-32,34H,4,6,8-9,11,14-16H2,1H3,(H,30,33).
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 3.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 76524576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).