N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C29H35N7O — CID 118383850

IUPACN-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCC(C)CCNc1ccncc1NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIInChI=1S/C29H35N7O/c1-20(2)8-11-32-26-9-10-30-18-27(26)33-29(37)28-24-15-22(6-7-25(24)34-35-28)23-14-21(16-31-17-23)19-36-12-4-3-5-13-36/h6-7,9-10,14-18,20H,3-5,8,11-13,19H2,1-2H3,(H,30,32)(H,33,37)(H,34,35)
InChIKeyJNLFKHWZHYORCE-UHFFFAOYSA-N
MW497.65 g/mol
LogP5.72
Rot. Bonds9

About N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118383850) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID118383850
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC NameN-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCC(C)CCNc1ccncc1NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIInChI=1S/C29H35N7O/c1-20(2)8-11-32-26-9-10-30-18-27(26)33-29(37)28-24-15-22(6-7-25(24)34-35-28)23-14-21(16-31-17-23)19-36-12-4-3-5-13-36/h6-7,9-10,14-18,20H,3-5,8,11-13,19H2,1-2H3,(H,30,32)(H,33,37)(H,34,35)
InChIKeyJNLFKHWZHYORCE-UHFFFAOYSA-N
XLogP5.72
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118383850) is N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is CC(C)CCNc1ccncc1NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12.
What is the InChIKey of N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is JNLFKHWZHYORCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O/c1-20(2)8-11-32-26-9-10-30-18-27(26)33-29(37)28-24-15-22(6-7-25(24)34-35-28)23-14-21(16-31-17-23)19-36-12-4-3-5-13-36/h6-7,9-10,14-18,20H,3-5,8,11-13,19H2,1-2H3,(H,30,32)(H,33,37)(H,34,35).
What are the key properties of N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 497.65 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylbutylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118383850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).