5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H19F5N8O — CID 122181643

About 5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122181643) has the molecular formula C18H19F5N8O and a molecular weight of 458.40 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 122181643
• Molecular Formula: C18H19F5N8O
• Molecular Weight: 458.40 g/mol
• Exact Mass: 458.16
• IUPAC Name: 5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCC(F)(F)C[C@@H]4N)nc23)c(C(F)(F)F)n1
• InChI: InChI=1S/C18H19F5N8O/c1-30-8-12(14(29-30)18(21,22)23)27-16(32)9-7-25-31-5-3-13(28-15(9)31)26-11-2-4-17(19,20)6-10(11)24/h3,5,7-8,10-11H,2,4,6,24H2,1H3,(H,26,28)(H,27,32)/t10-,11+/m0/s1
• InChIKey: WVWMFKYDECUCDN-WDEREUQCSA-N
• XLogP: 2.66
• TPSA: 115.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.40
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122181643) is 5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCC(F)(F)C[C@@H]4N)nc23)c(C(F)(F)F)n1.

What is the InChIKey of 5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WVWMFKYDECUCDN-WDEREUQCSA-N. The full InChI is InChI=1S/C18H19F5N8O/c1-30-8-12(14(29-30)18(21,22)23)27-16(32)9-7-25-31-5-3-13(28-15(9)31)26-11-2-4-17(19,20)6-10(11)24/h3,5,7-8,10-11H,2,4,6,24H2,1H3,(H,26,28)(H,27,32)/t10-,11+/m0/s1.

What are the key properties of 5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,2S)-2-amino-4,4-difluorocyclohexyl]amino]-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122181643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).