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

C24H30F3N7O — CID 155802860

IUPAC5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1cnc(C(F)(F)F)nc1)C1NNC2CCC(c3cncc(CN4CCCCC4)c3)CC21
InChIInChI=1S/C24H30F3N7O/c25-24(26,27)23-29-12-18(13-30-23)31-22(35)21-19-9-16(4-5-20(19)32-33-21)17-8-15(10-28-11-17)14-34-6-2-1-3-7-34/h8,10-13,16,19-21,32-33H,1-7,9,14H2,(H,31,35)
InChIKeyAPFLGWRCMWPMKW-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.24
Rot. Bonds5

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

5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 155802860) has the molecular formula C24H30F3N7O and a molecular weight of 489.55 g/mol. Its IUPAC name is 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID155802860
Molecular FormulaC24H30F3N7O
Molecular Weight489.55 g/mol
Exact Mass489.25
IUPAC Name5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1cnc(C(F)(F)F)nc1)C1NNC2CCC(c3cncc(CN4CCCCC4)c3)CC21
InChIInChI=1S/C24H30F3N7O/c25-24(26,27)23-29-12-18(13-30-23)31-22(35)21-19-9-16(4-5-20(19)32-33-21)17-8-15(10-28-11-17)14-34-6-2-1-3-7-34/h8,10-13,16,19-21,32-33H,1-7,9,14H2,(H,31,35)
InChIKeyAPFLGWRCMWPMKW-UHFFFAOYSA-N
XLogP3.24
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 155802860) is 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(Nc1cnc(C(F)(F)F)nc1)C1NNC2CCC(c3cncc(CN4CCCCC4)c3)CC21.
What is the InChIKey of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is APFLGWRCMWPMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O/c25-24(26,27)23-29-12-18(13-30-23)31-22(35)21-19-9-16(4-5-20(19)32-33-21)17-8-15(10-28-11-17)14-34-6-2-1-3-7-34/h8,10-13,16,19-21,32-33H,1-7,9,14H2,(H,31,35).
What are the key properties of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 155802860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).