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

C29H33N7O2 — CID 118381119

IUPACN-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCC(C)CC(=O)Nc1ccncc1NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIInChI=1S/C29H33N7O2/c1-19(2)12-27(37)32-25-8-9-30-17-26(25)33-29(38)28-23-14-21(6-7-24(23)34-35-28)22-13-20(15-31-16-22)18-36-10-4-3-5-11-36/h6-9,13-17,19H,3-5,10-12,18H2,1-2H3,(H,33,38)(H,34,35)(H,30,32,37)
InChIKeyQALWCXJXRVPKFL-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.24
Rot. Bonds8

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

N-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118381119) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID118381119
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC NameN-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCC(C)CC(=O)Nc1ccncc1NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIInChI=1S/C29H33N7O2/c1-19(2)12-27(37)32-25-8-9-30-17-26(25)33-29(38)28-23-14-21(6-7-24(23)34-35-28)22-13-20(15-31-16-22)18-36-10-4-3-5-11-36/h6-9,13-17,19H,3-5,10-12,18H2,1-2H3,(H,33,38)(H,34,35)(H,30,32,37)
InChIKeyQALWCXJXRVPKFL-UHFFFAOYSA-N
XLogP5.24
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118381119) is N-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is CC(C)CC(=O)Nc1ccncc1NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12.
What is the InChIKey of N-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is QALWCXJXRVPKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-19(2)12-27(37)32-25-8-9-30-17-26(25)33-29(38)28-23-14-21(6-7-24(23)34-35-28)22-13-20(15-31-16-22)18-36-10-4-3-5-11-36/h6-9,13-17,19H,3-5,10-12,18H2,1-2H3,(H,33,38)(H,34,35)(H,30,32,37).
What are the key properties of N-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
N-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylbutanoylamino)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).