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

C24H30F2N6O — CID 155802841

IUPACN-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1c(F)cncc1F)C1NNC2CCC(c3cncc(CN4CCCCC4)c3)CC21
InChIInChI=1S/C24H30F2N6O/c25-19-12-28-13-20(26)23(19)29-24(33)22-18-9-16(4-5-21(18)30-31-22)17-8-15(10-27-11-17)14-32-6-2-1-3-7-32/h8,10-13,16,18,21-22,30-31H,1-7,9,14H2,(H,28,29,33)
InChIKeyFWCATIGMQMIUQJ-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.11
Rot. Bonds5

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

N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 155802841) has the molecular formula C24H30F2N6O and a molecular weight of 456.54 g/mol. Its IUPAC name is N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID155802841
Molecular FormulaC24H30F2N6O
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC NameN-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1c(F)cncc1F)C1NNC2CCC(c3cncc(CN4CCCCC4)c3)CC21
InChIInChI=1S/C24H30F2N6O/c25-19-12-28-13-20(26)23(19)29-24(33)22-18-9-16(4-5-21(18)30-31-22)17-8-15(10-27-11-17)14-32-6-2-1-3-7-32/h8,10-13,16,18,21-22,30-31H,1-7,9,14H2,(H,28,29,33)
InChIKeyFWCATIGMQMIUQJ-UHFFFAOYSA-N
XLogP3.11
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-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 N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 155802841) is N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(Nc1c(F)cncc1F)C1NNC2CCC(c3cncc(CN4CCCCC4)c3)CC21.
What is the InChIKey of N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is FWCATIGMQMIUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O/c25-19-12-28-13-20(26)23(19)29-24(33)22-18-9-16(4-5-21(18)30-31-22)17-8-15(10-27-11-17)14-32-6-2-1-3-7-32/h8,10-13,16,18,21-22,30-31H,1-7,9,14H2,(H,28,29,33).
What are the key properties of N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 155802841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).