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

C26H26F2N8O5 — CID 146236169

IUPACN-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(O)CC2)nc1-c1cc2c(cc1OC(F)F)NCCO2)c1cnn2cccnc12
InChIInChI=1S/C26H26F2N8O5/c27-26(28)41-20-11-18-21(40-9-5-29-18)10-16(20)23-19(32-25(39)17-12-31-36-6-1-4-30-24(17)36)13-35(33-23)14-22(38)34-7-2-15(37)3-8-34/h1,4,6,10-13,15,26,29,37H,2-3,5,7-9,14H2,(H,32,39)
InChIKeyKUIPSNGXZQXWOE-UHFFFAOYSA-N
MW568.54 g/mol
LogP2.23
Rot. Bonds7

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

N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146236169) has the molecular formula C26H26F2N8O5 and a molecular weight of 568.54 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]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-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146236169
Molecular FormulaC26H26F2N8O5
Molecular Weight568.54 g/mol
Exact Mass568.20
IUPAC NameN-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(O)CC2)nc1-c1cc2c(cc1OC(F)F)NCCO2)c1cnn2cccnc12
InChIInChI=1S/C26H26F2N8O5/c27-26(28)41-20-11-18-21(40-9-5-29-18)10-16(20)23-19(32-25(39)17-12-31-36-6-1-4-30-24(17)36)13-35(33-23)14-22(38)34-7-2-15(37)3-8-34/h1,4,6,10-13,15,26,29,37H,2-3,5,7-9,14H2,(H,32,39)
InChIKeyKUIPSNGXZQXWOE-UHFFFAOYSA-N
XLogP2.23
TPSA148.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]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-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]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-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146236169) is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]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-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]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-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCC(O)CC2)nc1-c1cc2c(cc1OC(F)F)NCCO2)c1cnn2cccnc12.
What is the InChIKey of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KUIPSNGXZQXWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O5/c27-26(28)41-20-11-18-21(40-9-5-29-18)10-16(20)23-19(32-25(39)17-12-31-36-6-1-4-30-24(17)36)13-35(33-23)14-22(38)34-7-2-15(37)3-8-34/h1,4,6,10-13,15,26,29,37H,2-3,5,7-9,14H2,(H,32,39).
What are the key properties of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 568.54 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146236169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).