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

C21H16F2N8O3 — CID 135186613

IUPACN-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1
InChIInChI=1S/C21H16F2N8O3/c22-21(23)34-16-9-14-17(33-7-4-25-14)8-12(16)18-15(11-30(29-18)6-2-24)28-20(32)13-10-27-31-5-1-3-26-19(13)31/h1,3,5,8-11,21,25H,4,6-7H2,(H,28,32)
InChIKeyIRWSLAXPNKLGLH-UHFFFAOYSA-N
MW466.41 g/mol
LogP2.77
Rot. Bonds6

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

N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135186613) has the molecular formula C21H16F2N8O3 and a molecular weight of 466.41 g/mol. Its IUPAC name is N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135186613
Molecular FormulaC21H16F2N8O3
Molecular Weight466.41 g/mol
Exact Mass466.13
IUPAC NameN-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1
InChIInChI=1S/C21H16F2N8O3/c22-21(23)34-16-9-14-17(33-7-4-25-14)8-12(16)18-15(11-30(29-18)6-2-24)28-20(32)13-10-27-31-5-1-3-26-19(13)31/h1,3,5,8-11,21,25H,4,6-7H2,(H,28,32)
InChIKeyIRWSLAXPNKLGLH-UHFFFAOYSA-N
XLogP2.77
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135186613) is N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is N#CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1.
What is the InChIKey of N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IRWSLAXPNKLGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N8O3/c22-21(23)34-16-9-14-17(33-7-4-25-14)8-12(16)18-15(11-30(29-18)6-2-24)28-20(32)13-10-27-31-5-1-3-26-19(13)31/h1,3,5,8-11,21,25H,4,6-7H2,(H,28,32).
What are the key properties of N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 466.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135186613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).