N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H26F2N12O3 — CID 155410418

IUPACN-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)CCn1nnnc1Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1
InChIInChI=1S/C25H26F2N12O3/c1-36(2)7-8-38-21(32-34-35-38)14-37-13-18(31-24(40)16-12-30-39-6-3-4-29-23(16)39)22(33-37)15-10-20-17(28-5-9-41-20)11-19(15)42-25(26)27/h3-4,6,10-13,25,28H,5,7-9,14H2,1-2H3,(H,31,40)
InChIKeyUJTNWOLTDBSTOE-UHFFFAOYSA-N
MW580.56 g/mol
LogP1.85
Rot. Bonds10

About N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155410418) has the molecular formula C25H26F2N12O3 and a molecular weight of 580.56 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155410418
Molecular FormulaC25H26F2N12O3
Molecular Weight580.56 g/mol
Exact Mass580.22
IUPAC NameN-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)CCn1nnnc1Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1
InChIInChI=1S/C25H26F2N12O3/c1-36(2)7-8-38-21(32-34-35-38)14-37-13-18(31-24(40)16-12-30-39-6-3-4-29-23(16)39)22(33-37)15-10-20-17(28-5-9-41-20)11-19(15)42-25(26)27/h3-4,6,10-13,25,28H,5,7-9,14H2,1-2H3,(H,31,40)
InChIKeyUJTNWOLTDBSTOE-UHFFFAOYSA-N
XLogP1.85
TPSA154.44 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155410418) is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)CCn1nnnc1Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1.
What is the InChIKey of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UJTNWOLTDBSTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N12O3/c1-36(2)7-8-38-21(32-34-35-38)14-37-13-18(31-24(40)16-12-30-39-6-3-4-29-23(16)39)22(33-37)15-10-20-17(28-5-9-41-20)11-19(15)42-25(26)27/h3-4,6,10-13,25,28H,5,7-9,14H2,1-2H3,(H,31,40).
What are the key properties of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 580.56 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155410418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).