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

C27H36FN5O2 — CID 91970780

IUPACN-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(CC(O)c5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C27H36FN5O2/c1-17-13-18(10-11-29-17)26-22-14-19(8-9-24(22)31-32-26)27(35)30-20-5-4-12-33(15-20)16-25(34)21-6-2-3-7-23(21)28/h2-3,6-7,10-11,13,19-20,22,24-26,31-32,34H,4-5,8-9,12,14-16H2,1H3,(H,30,35)/t19?,20-,22?,24?,25?,26?/m1/s1
InChIKeyFVMCBOSJUDOFSE-TZDXKECMSA-N
MW481.62 g/mol
LogP2.78
Rot. Bonds6

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

N-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970780) has the molecular formula C27H36FN5O2 and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970780
Molecular FormulaC27H36FN5O2
Molecular Weight481.62 g/mol
Exact Mass481.29
IUPAC NameN-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(CC(O)c5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C27H36FN5O2/c1-17-13-18(10-11-29-17)26-22-14-19(8-9-24(22)31-32-26)27(35)30-20-5-4-12-33(15-20)16-25(34)21-6-2-3-7-23(21)28/h2-3,6-7,10-11,13,19-20,22,24-26,31-32,34H,4-5,8-9,12,14-16H2,1H3,(H,30,35)/t19?,20-,22?,24?,25?,26?/m1/s1
InChIKeyFVMCBOSJUDOFSE-TZDXKECMSA-N
XLogP2.78
TPSA89.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-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-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970780) is N-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-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-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(CC(O)c5ccccc5F)C4)CC32)ccn1.
What is the InChIKey of N-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is FVMCBOSJUDOFSE-TZDXKECMSA-N. The full InChI is InChI=1S/C27H36FN5O2/c1-17-13-18(10-11-29-17)26-22-14-19(8-9-24(22)31-32-26)27(35)30-20-5-4-12-33(15-20)16-25(34)21-6-2-3-7-23(21)28/h2-3,6-7,10-11,13,19-20,22,24-26,31-32,34H,4-5,8-9,12,14-16H2,1H3,(H,30,35)/t19?,20-,22?,24?,25?,26?/m1/s1.
What are the key properties of N-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).