5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C24H29F3N6O — CID 155802814

IUPAC5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)nc1)C1NNC2CCC(c3cncc(CN4CCCC4)c3)CC21
InChIInChI=1S/C24H29F3N6O/c25-24(26,27)21-6-4-18(13-29-21)30-23(34)22-19-10-16(3-5-20(19)31-32-22)17-9-15(11-28-12-17)14-33-7-1-2-8-33/h4,6,9,11-13,16,19-20,22,31-32H,1-3,5,7-8,10,14H2,(H,30,34)
InChIKeyMGUDOKFDRJIJQX-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.46
Rot. Bonds5

About 5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 155802814) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is 5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID155802814
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC Name5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)nc1)C1NNC2CCC(c3cncc(CN4CCCC4)c3)CC21
InChIInChI=1S/C24H29F3N6O/c25-24(26,27)21-6-4-18(13-29-21)30-23(34)22-19-10-16(3-5-20(19)31-32-22)17-9-15(11-28-12-17)14-33-7-1-2-8-33/h4,6,9,11-13,16,19-20,22,31-32H,1-3,5,7-8,10,14H2,(H,30,34)
InChIKeyMGUDOKFDRJIJQX-UHFFFAOYSA-N
XLogP3.46
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 155802814) is 5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(Nc1ccc(C(F)(F)F)nc1)C1NNC2CCC(c3cncc(CN4CCCC4)c3)CC21.
What is the InChIKey of 5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is MGUDOKFDRJIJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O/c25-24(26,27)21-6-4-18(13-29-21)30-23(34)22-19-10-16(3-5-20(19)31-32-22)17-9-15(11-28-12-17)14-33-7-1-2-8-33/h4,6,9,11-13,16,19-20,22,31-32H,1-3,5,7-8,10,14H2,(H,30,34).
What are the key properties of 5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 474.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 155802814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).