1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

C30H30ClFN6O2 — CID 158351816

About 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 158351816) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

• Compound Name: 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
• PubChem CID: 158351816
• Molecular Formula: C30H30ClFN6O2
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.21
• IUPAC Name: 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
• SMILES: Cn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(CC2CCCc3cn[nH]c32)ccc1Cl
• InChI: InChI=1S/C30H30ClFN6O2/c1-30(2,40)29-33-13-21(14-34-29)22-12-26-23(11-25(22)32)28(39)37(3)38(26)16-20-10-17(7-8-24(20)31)9-18-5-4-6-19-15-35-36-27(18)19/h7-8,10-15,18,40H,4-6,9,16H2,1-3H3,(H,35,36)
• InChIKey: PXANZHSJKOLORS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)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-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (CID 158351816) is 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)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-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)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-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)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(CC2CCCc3cn[nH]c32)ccc1Cl.

What is the InChIKey of 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

The InChIKey is PXANZHSJKOLORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-30(2,40)29-33-13-21(14-34-29)22-12-26-23(11-25(22)32)28(39)37(3)38(26)16-20-10-17(7-8-24(20)31)9-18-5-4-6-19-15-35-36-27(18)19/h7-8,10-15,18,40H,4-6,9,16H2,1-3H3,(H,35,36).

What are the key properties of 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 561.06 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylmethyl)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 158351816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).