2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H28ClF2N9O4 — CID 118531646

About 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118531646) has the molecular formula C27H28ClF2N9O4 and a molecular weight of 616.03 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118531646
• Molecular Formula: C27H28ClF2N9O4
• Molecular Weight: 616.03 g/mol
• Exact Mass: 615.19
• IUPAC Name: 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCC2C(C1)OCCN2C(=O)Cn1cc(NC(=O)c2c(N)nn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
• InChI: InChI=1S/C27H28ClF2N9O4/c1-36-8-5-18-20(13-36)42-10-9-38(18)21(40)14-37-12-17(23(34-37)16-11-15(28)3-4-19(16)43-27(29)30)33-26(41)22-24(31)35-39-7-2-6-32-25(22)39/h2-4,6-7,11-12,18,20,27H,5,8-10,13-14H2,1H3,(H2,31,35)(H,33,41)
• InChIKey: AUTGBGJOJQVLAH-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 145.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.03
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118531646) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCC2C(C1)OCCN2C(=O)Cn1cc(NC(=O)c2c(N)nn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1.

What is the InChIKey of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AUTGBGJOJQVLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N9O4/c1-36-8-5-18-20(13-36)42-10-9-38(18)21(40)14-37-12-17(23(34-37)16-11-15(28)3-4-19(16)43-27(29)30)33-26(41)22-24(31)35-39-7-2-6-32-25(22)39/h2-4,6-7,11-12,18,20,27H,5,8-10,13-14H2,1H3,(H2,31,35)(H,33,41).

What are the key properties of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 616.03 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118531646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).