1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

C28H26ClFN6O2 — CID 134379588

IUPAC1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(NCc2ccccn2)ccc1Cl
InChIInChI=1S/C28H26ClFN6O2/c1-28(2,38)27-33-13-18(14-34-27)21-12-25-22(11-24(21)30)26(37)35(3)36(25)16-17-10-19(7-8-23(17)29)32-15-20-6-4-5-9-31-20/h4-14,32,38H,15-16H2,1-3H3
InChIKeyFOTUNUPJANTUOD-UHFFFAOYSA-N
MW533.01 g/mol
LogP4.87
Rot. Bonds7

About 1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 134379588) has the molecular formula C28H26ClFN6O2 and a molecular weight of 533.01 g/mol. Its IUPAC name is 1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID134379588
Molecular FormulaC28H26ClFN6O2
Molecular Weight533.01 g/mol
Exact Mass532.18
IUPAC Name1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(NCc2ccccn2)ccc1Cl
InChIInChI=1S/C28H26ClFN6O2/c1-28(2,38)27-33-13-18(14-34-27)21-12-25-22(11-24(21)30)26(37)35(3)36(25)16-17-10-19(7-8-23(17)29)32-15-20-6-4-5-9-31-20/h4-14,32,38H,15-16H2,1-3H3
InChIKeyFOTUNUPJANTUOD-UHFFFAOYSA-N
XLogP4.87
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.01
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (CID 134379588) is 1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is Cn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(NCc2ccccn2)ccc1Cl.
What is the InChIKey of 1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is FOTUNUPJANTUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O2/c1-28(2,38)27-33-13-18(14-34-27)21-12-25-22(11-24(21)30)26(37)35(3)36(25)16-17-10-19(7-8-23(17)29)32-15-20-6-4-5-9-31-20/h4-14,32,38H,15-16H2,1-3H3.
What are the key properties of 1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 533.01 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(pyridin-2-ylmethylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 134379588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).