4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide

C28H33N5O3 — CID 59828665

IUPAC4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILESCC1(C)CC(=O)c2c(Cc3ccccn3)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1
InChIInChI=1S/C28H33N5O3/c1-28(2)15-24-26(25(35)16-28)23(13-18-5-3-4-12-30-18)32-33(24)19-8-11-21(27(29)36)22(14-19)31-17-6-9-20(34)10-7-17/h3-5,8,11-12,14,17,20,31,34H,6-7,9-10,13,15-16H2,1-2H3,(H2,29,36)
InChIKeyTVPCDERRAHOYNW-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.83
Rot. Bonds6

About 4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide

4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide (PubChem CID 59828665) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide.

Molecular Properties

Compound Name4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
PubChem CID59828665
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILESCC1(C)CC(=O)c2c(Cc3ccccn3)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1
InChIInChI=1S/C28H33N5O3/c1-28(2)15-24-26(25(35)16-28)23(13-18-5-3-4-12-30-18)32-33(24)19-8-11-21(27(29)36)22(14-19)31-17-6-9-20(34)10-7-17/h3-5,8,11-12,14,17,20,31,34H,6-7,9-10,13,15-16H2,1-2H3,(H2,29,36)
InChIKeyTVPCDERRAHOYNW-UHFFFAOYSA-N
XLogP3.83
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide?
The IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide (CID 59828665) is 4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide.
What is the SMILES notation for 4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide?
The canonical SMILES for 4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide is CC1(C)CC(=O)c2c(Cc3ccccn3)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3)c2C1.
What is the InChIKey of 4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide?
The InChIKey is TVPCDERRAHOYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-28(2)15-24-26(25(35)16-28)23(13-18-5-3-4-12-30-18)32-33(24)19-8-11-21(27(29)36)22(14-19)31-17-6-9-20(34)10-7-17/h3-5,8,11-12,14,17,20,31,34H,6-7,9-10,13,15-16H2,1-2H3,(H2,29,36).
What are the key properties of 4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide?
4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide has a molecular weight of 487.60 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide is sourced from PubChem (CID 59828665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).