(2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate

C30H32F5N9O4 — CID 164615218

About (2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate

(2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate (PubChem CID 164615218) has the molecular formula C30H32F5N9O4 and a molecular weight of 677.64 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: (2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
• PubChem CID: 164615218
• Molecular Formula: C30H32F5N9O4
• Molecular Weight: 677.64 g/mol
• Exact Mass: 677.25
• IUPAC Name: (2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
• SMILES: COc1ncc(-c2ccc(N(C(=O)OCC(C)(C)O)C3CCC(Nc4ncc(C(F)(F)F)c(-c5ccn(C(F)F)n5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C30H32F5N9O4/c1-29(2,46)16-48-28(45)44(23-9-4-17(12-36-23)18-13-38-27(47-3)39-14-18)20-7-5-19(6-8-20)40-26-37-15-21(30(33,34)35)24(41-26)22-10-11-43(42-22)25(31)32/h4,9-15,19-20,25,46H,5-8,16H2,1-3H3,(H,37,40,41)
• InChIKey: SRJHKANTQJVRIQ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 153.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?

The IUPAC name of (2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate (CID 164615218) is (2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate.

What is the SMILES notation for (2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?

The canonical SMILES for (2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate is COc1ncc(-c2ccc(N(C(=O)OCC(C)(C)O)C3CCC(Nc4ncc(C(F)(F)F)c(-c5ccn(C(F)F)n5)n4)CC3)nc2)cn1.

What is the InChIKey of (2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?

The InChIKey is SRJHKANTQJVRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F5N9O4/c1-29(2,46)16-48-28(45)44(23-9-4-17(12-36-23)18-13-38-27(47-3)39-14-18)20-7-5-19(6-8-20)40-26-37-15-21(30(33,34)35)24(41-26)22-10-11-43(42-22)25(31)32/h4,9-15,19-20,25,46H,5-8,16H2,1-3H3,(H,37,40,41).

What are the key properties of (2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?

(2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate has a molecular weight of 677.64 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-2-methylpropyl) N-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 164615218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).