N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H21F2N7O3 — CID 135186611

IUPACN-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCC(C)(C)O3)n1
InChIInChI=1S/C22H21F2N7O3/c1-22(2)11-26-14-8-16(33-21(23)24)12(7-17(14)34-22)18-15(10-30(3)29-18)28-20(32)13-9-27-31-6-4-5-25-19(13)31/h4-10,21,26H,11H2,1-3H3,(H,28,32)
InChIKeyVKVSMLWZBWXNMJ-UHFFFAOYSA-N
MW469.45 g/mol
LogP3.57
Rot. Bonds5

About N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135186611) has the molecular formula C22H21F2N7O3 and a molecular weight of 469.45 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135186611
Molecular FormulaC22H21F2N7O3
Molecular Weight469.45 g/mol
Exact Mass469.17
IUPAC NameN-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCC(C)(C)O3)n1
InChIInChI=1S/C22H21F2N7O3/c1-22(2)11-26-14-8-16(33-21(23)24)12(7-17(14)34-22)18-15(10-30(3)29-18)28-20(32)13-9-27-31-6-4-5-25-19(13)31/h4-10,21,26H,11H2,1-3H3,(H,28,32)
InChIKeyVKVSMLWZBWXNMJ-UHFFFAOYSA-N
XLogP3.57
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135186611) is N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCC(C)(C)O3)n1.
What is the InChIKey of N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VKVSMLWZBWXNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O3/c1-22(2)11-26-14-8-16(33-21(23)24)12(7-17(14)34-22)18-15(10-30(3)29-18)28-20(32)13-9-27-31-6-4-5-25-19(13)31/h4-10,21,26H,11H2,1-3H3,(H,28,32).
What are the key properties of N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 469.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135186611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).