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

C28H37FN4O2 — CID 77454442

IUPACN-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NC4CCCC(CO)(Cc5ccc(F)cc5)C4)CC32)ccn1
InChIInChI=1S/C28H37FN4O2/c1-18-13-20(10-12-30-18)26-24-14-21(6-9-25(24)32-33-26)27(35)31-23-3-2-11-28(16-23,17-34)15-19-4-7-22(29)8-5-19/h4-5,7-8,10,12-13,21,23-26,32-34H,2-3,6,9,11,14-17H2,1H3,(H,31,35)
InChIKeyIXROMDFRGJOMKX-UHFFFAOYSA-N
MW480.63 g/mol
LogP3.74
Rot. Bonds6

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

N-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 77454442) has the molecular formula C28H37FN4O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID77454442
Molecular FormulaC28H37FN4O2
Molecular Weight480.63 g/mol
Exact Mass480.29
IUPAC NameN-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NC4CCCC(CO)(Cc5ccc(F)cc5)C4)CC32)ccn1
InChIInChI=1S/C28H37FN4O2/c1-18-13-20(10-12-30-18)26-24-14-21(6-9-25(24)32-33-26)27(35)31-23-3-2-11-28(16-23,17-34)15-19-4-7-22(29)8-5-19/h4-5,7-8,10,12-13,21,23-26,32-34H,2-3,6,9,11,14-17H2,1H3,(H,31,35)
InChIKeyIXROMDFRGJOMKX-UHFFFAOYSA-N
XLogP3.74
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)cyclohexyl]-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-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)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-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 77454442) is N-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)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-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)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-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)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(CO)(Cc5ccc(F)cc5)C4)CC32)ccn1.
What is the InChIKey of N-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is IXROMDFRGJOMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O2/c1-18-13-20(10-12-30-18)26-24-14-21(6-9-25(24)32-33-26)27(35)31-23-3-2-11-28(16-23,17-34)15-19-4-7-22(29)8-5-19/h4-5,7-8,10,12-13,21,23-26,32-34H,2-3,6,9,11,14-17H2,1H3,(H,31,35).
What are the key properties of N-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 77454442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).