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

C29H29ClFN7O2 — CID 134382328

About 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylamino)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-ylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 134382328) has the molecular formula C29H29ClFN7O2 and a molecular weight of 562.05 g/mol. Its IUPAC name is 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylamino)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-ylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
• PubChem CID: 134382328
• Molecular Formula: C29H29ClFN7O2
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.21
• IUPAC Name: 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylamino)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(NC2CCCc3cn[nH]c32)ccc1Cl
• InChI: InChI=1S/C29H29ClFN7O2/c1-29(2,40)28-32-12-18(13-33-28)20-11-25-21(10-23(20)31)27(39)37(3)38(25)15-17-9-19(7-8-22(17)30)35-24-6-4-5-16-14-34-36-26(16)24/h7-14,24,35,40H,4-6,15H2,1-3H3,(H,34,36)
• InChIKey: OFYFOUMSDKFTIR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylamino)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-ylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (CID 134382328) is 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylamino)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-ylamino)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-ylamino)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(NC2CCCc3cn[nH]c32)ccc1Cl.

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

The InChIKey is OFYFOUMSDKFTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O2/c1-29(2,40)28-32-12-18(13-33-28)20-11-25-21(10-23(20)31)27(39)37(3)38(25)15-17-9-19(7-8-22(17)30)35-24-6-4-5-16-14-34-36-26(16)24/h7-14,24,35,40H,4-6,15H2,1-3H3,(H,34,36).

What are the key properties of 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylamino)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-ylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 562.05 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-chloro-5-(4,5,6,7-tetrahydro-1H-indazol-7-ylamino)phenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 134382328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).