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

C28H37FN4O2 — CID 76526833

IUPACN-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOC1(Cc2ccccc2F)CCCC(NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)C1
InChIInChI=1S/C28H37FN4O2/c1-18-14-19(11-13-30-18)26-23-15-20(9-10-25(23)32-33-26)27(34)31-22-7-5-12-28(17-22,35-2)16-21-6-3-4-8-24(21)29/h3-4,6,8,11,13-14,20,22-23,25-26,32-33H,5,7,9-10,12,15-17H2,1-2H3,(H,31,34)
InChIKeyWQERKKZNUUKSCH-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.15
Rot. Bonds6

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

N-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 76526833) has the molecular formula C28H37FN4O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-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-methoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID76526833
Molecular FormulaC28H37FN4O2
Molecular Weight480.63 g/mol
Exact Mass480.29
IUPAC NameN-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOC1(Cc2ccccc2F)CCCC(NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)C1
InChIInChI=1S/C28H37FN4O2/c1-18-14-19(11-13-30-18)26-23-15-20(9-10-25(23)32-33-26)27(34)31-22-7-5-12-28(17-22,35-2)16-21-6-3-4-8-24(21)29/h3-4,6,8,11,13-14,20,22-23,25-26,32-33H,5,7,9-10,12,15-17H2,1-2H3,(H,31,34)
InChIKeyWQERKKZNUUKSCH-UHFFFAOYSA-N
XLogP4.15
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-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-methoxycyclohexyl]-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-methoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 76526833) is N-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-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-methoxycyclohexyl]-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-methoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COC1(Cc2ccccc2F)CCCC(NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)C1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is WQERKKZNUUKSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O2/c1-18-14-19(11-13-30-18)26-23-15-20(9-10-25(23)32-33-26)27(34)31-22-7-5-12-28(17-22,35-2)16-21-6-3-4-8-24(21)29/h3-4,6,8,11,13-14,20,22-23,25-26,32-33H,5,7,9-10,12,15-17H2,1-2H3,(H,31,34).
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-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 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 76526833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).