6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide

C29H30N8O3 — CID 118182661

IUPAC6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(NC2CNC2)n1
InChIInChI=1S/C29H30N8O3/c38-27(35-11-13-36(14-12-35)29(40)20-5-2-1-3-6-20)19-37-18-21-15-22(9-10-24(21)34-37)32-28(39)25-7-4-8-26(33-25)31-23-16-30-17-23/h1-10,15,18,23,30H,11-14,16-17,19H2,(H,31,33)(H,32,39)
InChIKeyXLMMGIBQWOSUOG-UHFFFAOYSA-N
MW538.61 g/mol
LogP2.05
Rot. Bonds7

About 6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide

6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide (PubChem CID 118182661) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is 6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide
PubChem CID118182661
Molecular FormulaC29H30N8O3
Molecular Weight538.61 g/mol
Exact Mass538.24
IUPAC Name6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(NC2CNC2)n1
InChIInChI=1S/C29H30N8O3/c38-27(35-11-13-36(14-12-35)29(40)20-5-2-1-3-6-20)19-37-18-21-15-22(9-10-24(21)34-37)32-28(39)25-7-4-8-26(33-25)31-23-16-30-17-23/h1-10,15,18,23,30H,11-14,16-17,19H2,(H,31,33)(H,32,39)
InChIKeyXLMMGIBQWOSUOG-UHFFFAOYSA-N
XLogP2.05
TPSA124.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide (CID 118182661) is 6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide is O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(NC2CNC2)n1.
What is the InChIKey of 6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide?
The InChIKey is XLMMGIBQWOSUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c38-27(35-11-13-36(14-12-35)29(40)20-5-2-1-3-6-20)19-37-18-21-15-22(9-10-24(21)34-37)32-28(39)25-7-4-8-26(33-25)31-23-16-30-17-23/h1-10,15,18,23,30H,11-14,16-17,19H2,(H,31,33)(H,32,39).
What are the key properties of 6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide?
6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118182661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).