tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate

C29H31F3N6O4 — CID 118490456

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate (PubChem CID 118490456) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 118490456
• Molecular Formula: C29H31F3N6O4
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.24
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate
• SMILES: Cc1nn2ccccc2c1-c1nc(Nc2ccc(C(F)(F)F)cc2)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C29H31F3N6O4/c1-17-23(20-10-8-9-15-37(20)36-17)24-34-21(33-19-13-11-18(12-14-19)29(30,31)32)16-22(35-24)38(25(39)41-27(2,3)4)26(40)42-28(5,6)7/h8-16H,1-7H3,(H,33,34,35)
• InChIKey: BOUVNSSBOYELBO-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate (CID 118490456) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate is Cc1nn2ccccc2c1-c1nc(Nc2ccc(C(F)(F)F)cc2)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate?

The InChIKey is BOUVNSSBOYELBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-17-23(20-10-8-9-15-37(20)36-17)24-34-21(33-19-13-11-18(12-14-19)29(30,31)32)16-22(35-24)38(25(39)41-27(2,3)4)26(40)42-28(5,6)7/h8-16H,1-7H3,(H,33,34,35).

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 584.60 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 118490456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).