N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C27H30N6O4 — CID 118381091

IUPACN-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(OC(CO)CO)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIInChI=1S/C27H30N6O4/c34-16-22(17-35)37-25-7-5-21(14-29-25)30-27(36)26-23-11-19(4-6-24(23)31-32-26)20-10-18(12-28-13-20)15-33-8-2-1-3-9-33/h4-7,10-14,22,34-35H,1-3,8-9,15-17H2,(H,30,36)(H,31,32)
InChIKeyJRKXYICQDHOPTH-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.99
Rot. Bonds9

About N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118381091) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID118381091
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC NameN-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(OC(CO)CO)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIInChI=1S/C27H30N6O4/c34-16-22(17-35)37-25-7-5-21(14-29-25)30-27(36)26-23-11-19(4-6-24(23)31-32-26)20-10-18(12-28-13-20)15-33-8-2-1-3-9-33/h4-7,10-14,22,34-35H,1-3,8-9,15-17H2,(H,30,36)(H,31,32)
InChIKeyJRKXYICQDHOPTH-UHFFFAOYSA-N
XLogP2.99
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118381091) is N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(OC(CO)CO)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12.
What is the InChIKey of N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is JRKXYICQDHOPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c34-16-22(17-35)37-25-7-5-21(14-29-25)30-27(36)26-23-11-19(4-6-24(23)31-32-26)20-10-18(12-28-13-20)15-33-8-2-1-3-9-33/h4-7,10-14,22,34-35H,1-3,8-9,15-17H2,(H,30,36)(H,31,32).
What are the key properties of N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 2.99, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-dihydroxypropan-2-yloxy)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).