N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H19F2N7O4 — CID 135188113

IUPACN-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NC2(COC2)CO3)n1
InChIInChI=1S/C22H19F2N7O4/c1-30-8-15(27-20(32)13-7-26-31-4-2-3-25-19(13)31)18(29-30)12-5-17-14(6-16(12)35-21(23)24)28-22(11-34-17)9-33-10-22/h2-8,21,28H,9-11H2,1H3,(H,27,32)
InChIKeyXTNCWTHSVWRORQ-UHFFFAOYSA-N
MW483.44 g/mol
LogP2.56
Rot. Bonds5

About N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135188113) has the molecular formula C22H19F2N7O4 and a molecular weight of 483.44 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135188113
Molecular FormulaC22H19F2N7O4
Molecular Weight483.44 g/mol
Exact Mass483.15
IUPAC NameN-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NC2(COC2)CO3)n1
InChIInChI=1S/C22H19F2N7O4/c1-30-8-15(27-20(32)13-7-26-31-4-2-3-25-19(13)31)18(29-30)12-5-17-14(6-16(12)35-21(23)24)28-22(11-34-17)9-33-10-22/h2-8,21,28H,9-11H2,1H3,(H,27,32)
InChIKeyXTNCWTHSVWRORQ-UHFFFAOYSA-N
XLogP2.56
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135188113) is N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NC2(COC2)CO3)n1.
What is the InChIKey of N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XTNCWTHSVWRORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O4/c1-30-8-15(27-20(32)13-7-26-31-4-2-3-25-19(13)31)18(29-30)12-5-17-14(6-16(12)35-21(23)24)28-22(11-34-17)9-33-10-22/h2-8,21,28H,9-11H2,1H3,(H,27,32).
What are the key properties of N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 483.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(difluoromethoxy)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-oxetane]-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135188113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).