tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C48H56F4N16O6 — CID 175991001

About tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 175991001) has the molecular formula C48H56F4N16O6 and a molecular weight of 1029.07 g/mol. Its IUPAC name is tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 175991001
• Molecular Formula: C48H56F4N16O6
• Molecular Weight: 1029.07 g/mol
• Exact Mass: 1028.45
• IUPAC Name: tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: CC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)cn1.CC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)cn1
• InChI: InChI=1S/2C24H28F2N8O3/c2*1-14(35)29-20-11-17(30-19-6-7-27-21(31-19)24(5,25)26)16(12-28-20)18-10-15-13-33(8-9-34(15)32-18)22(36)37-23(2,3)4/h2*6-7,10-12H,8-9,13H2,1-5H3,(H2,27,28,29,30,31,35)
• InChIKey: ROLGNCHXWAHMGU-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 254.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.07
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 175991001) is tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)cn1.CC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)cn1.

What is the InChIKey of tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is ROLGNCHXWAHMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28F2N8O3/c2*1-14(35)29-20-11-17(30-19-6-7-27-21(31-19)24(5,25)26)16(12-28-20)18-10-15-13-33(8-9-34(15)32-18)22(36)37-23(2,3)4/h2*6-7,10-12H,8-9,13H2,1-5H3,(H2,27,28,29,30,31,35).

What are the key properties of tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 1029.07 g/mol, XLogP of 8.60, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-acetamido-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 175991001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).