1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

C30H30F2N4O3 — CID 158452171

About 1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 158452171) has the molecular formula C30H30F2N4O3 and a molecular weight of 532.59 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

• Compound Name: 1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
• PubChem CID: 158452171
• Molecular Formula: C30H30F2N4O3
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.23
• IUPAC Name: 1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
• SMILES: C#C[C@H]1CC[C@H](c2ccc(OC(F)F)c(Cn3c4cc(-c5cnc(C(C)(C)O)nc5)ccc4c(=O)n3C)c2)C1
• InChI: InChI=1S/C30H30F2N4O3/c1-5-18-6-7-19(12-18)20-9-11-26(39-29(31)32)22(13-20)17-36-25-14-21(8-10-24(25)27(37)35(36)4)23-15-33-28(34-16-23)30(2,3)38/h1,8-11,13-16,18-19,29,38H,6-7,12,17H2,2-4H3/t18-,19-/m0/s1
• InChIKey: CYVMMXLXBYDKOW-OALUTQOASA-N
• XLogP: 5.19
• TPSA: 82.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

The IUPAC name of 1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (CID 158452171) is 1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.

What is the SMILES notation for 1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

The canonical SMILES for 1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is C#C[C@H]1CC[C@H](c2ccc(OC(F)F)c(Cn3c4cc(-c5cnc(C(C)(C)O)nc5)ccc4c(=O)n3C)c2)C1.

What is the InChIKey of 1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

The InChIKey is CYVMMXLXBYDKOW-OALUTQOASA-N. The full InChI is InChI=1S/C30H30F2N4O3/c1-5-18-6-7-19(12-18)20-9-11-26(39-29(31)32)22(13-20)17-36-25-14-21(8-10-24(25)27(37)35(36)4)23-15-33-28(34-16-23)30(2,3)38/h1,8-11,13-16,18-19,29,38H,6-7,12,17H2,2-4H3/t18-,19-/m0/s1.

What are the key properties of 1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 532.59 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 158452171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).