N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C28H32N8O2 — CID 118381872

IUPACN-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCN(c2cc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCOCC6)c5)cc34)ccn2)CC1
InChIInChI=1S/C28H32N8O2/c1-34-6-8-36(9-7-34)26-16-23(4-5-30-26)31-28(37)27-24-15-21(2-3-25(24)32-33-27)22-14-20(17-29-18-22)19-35-10-12-38-13-11-35/h2-5,14-18H,6-13,19H2,1H3,(H,32,33)(H,30,31,37)
InChIKeyKHVXGPNKOFSBIX-UHFFFAOYSA-N
MW512.62 g/mol
LogP2.86
Rot. Bonds6

About N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118381872) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID118381872
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCN(c2cc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCOCC6)c5)cc34)ccn2)CC1
InChIInChI=1S/C28H32N8O2/c1-34-6-8-36(9-7-34)26-16-23(4-5-30-26)31-28(37)27-24-15-21(2-3-25(24)32-33-27)22-14-20(17-29-18-22)19-35-10-12-38-13-11-35/h2-5,14-18H,6-13,19H2,1H3,(H,32,33)(H,30,31,37)
InChIKeyKHVXGPNKOFSBIX-UHFFFAOYSA-N
XLogP2.86
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118381872) is N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is CN1CCN(c2cc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCOCC6)c5)cc34)ccn2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is KHVXGPNKOFSBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-34-6-8-36(9-7-34)26-16-23(4-5-30-26)31-28(37)27-24-15-21(2-3-25(24)32-33-27)22-14-20(17-29-18-22)19-35-10-12-38-13-11-35/h2-5,14-18H,6-13,19H2,1H3,(H,32,33)(H,30,31,37).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 512.62 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).