N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H25F2N5O — CID 162543572

About N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 162543572) has the molecular formula C21H25F2N5O and a molecular weight of 401.46 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 162543572
• Molecular Formula: C21H25F2N5O
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.20
• IUPAC Name: N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1=C(CNc2ccn3ncc(C(=O)NC4CCC(F)(F)CC4)c3n2)CCC=C1
• InChI: InChI=1S/C21H25F2N5O/c1-14-4-2-3-5-15(14)12-24-18-8-11-28-19(27-18)17(13-25-28)20(29)26-16-6-9-21(22,23)10-7-16/h2,4,8,11,13,16H,3,5-7,9-10,12H2,1H3,(H,24,27)(H,26,29)
• InChIKey: ATVFKXQTTVWKPW-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 162543572) is N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1=C(CNc2ccn3ncc(C(=O)NC4CCC(F)(F)CC4)c3n2)CCC=C1.

What is the InChIKey of N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ATVFKXQTTVWKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O/c1-14-4-2-3-5-15(14)12-24-18-8-11-28-19(27-18)17(13-25-28)20(29)26-16-6-9-21(22,23)10-7-16/h2,4,8,11,13,16H,3,5-7,9-10,12H2,1H3,(H,24,27)(H,26,29).

What are the key properties of N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-difluorocyclohexyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 162543572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).