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

C30H35FN6O2 — CID 155802837

IUPACN-[6-(2-fluorophenoxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2F)nc1)C1NNC2CCC(c3cncc(CN4CCCCC4)c3)CC21
InChIInChI=1S/C30H35FN6O2/c31-25-6-2-3-7-27(25)39-28-11-9-23(18-33-28)34-30(38)29-24-15-21(8-10-26(24)35-36-29)22-14-20(16-32-17-22)19-37-12-4-1-5-13-37/h2-3,6-7,9,11,14,16-18,21,24,26,29,35-36H,1,4-5,8,10,12-13,15,19H2,(H,34,38)
InChIKeyVLJVZGQYEPHLET-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.76
Rot. Bonds7

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

N-[6-(2-fluorophenoxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 155802837) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[6-(2-fluorophenoxy)-3-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-[6-(2-fluorophenoxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID155802837
Molecular FormulaC30H35FN6O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC NameN-[6-(2-fluorophenoxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2F)nc1)C1NNC2CCC(c3cncc(CN4CCCCC4)c3)CC21
InChIInChI=1S/C30H35FN6O2/c31-25-6-2-3-7-27(25)39-28-11-9-23(18-33-28)34-30(38)29-24-15-21(8-10-26(24)35-36-29)22-14-20(16-32-17-22)19-37-12-4-1-5-13-37/h2-3,6-7,9,11,14,16-18,21,24,26,29,35-36H,1,4-5,8,10,12-13,15,19H2,(H,34,38)
InChIKeyVLJVZGQYEPHLET-UHFFFAOYSA-N
XLogP4.76
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[6-(2-fluorophenoxy)-3-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-[6-(2-fluorophenoxy)-3-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-[6-(2-fluorophenoxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 155802837) is N-[6-(2-fluorophenoxy)-3-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-[6-(2-fluorophenoxy)-3-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-[6-(2-fluorophenoxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(Nc1ccc(Oc2ccccc2F)nc1)C1NNC2CCC(c3cncc(CN4CCCCC4)c3)CC21.
What is the InChIKey of N-[6-(2-fluorophenoxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is VLJVZGQYEPHLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O2/c31-25-6-2-3-7-27(25)39-28-11-9-23(18-33-28)34-30(38)29-24-15-21(8-10-26(24)35-36-29)22-14-20(16-32-17-22)19-37-12-4-1-5-13-37/h2-3,6-7,9,11,14,16-18,21,24,26,29,35-36H,1,4-5,8,10,12-13,15,19H2,(H,34,38).
What are the key properties of N-[6-(2-fluorophenoxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-[6-(2-fluorophenoxy)-3-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 530.65 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-fluorophenoxy)-3-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 155802837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).