7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C49H35F7N12O10 — CID 91018077

IUPAC7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(F)(F)Oc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3c(F)cnn23)cc1.O=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccccc2OC(F)(F)F)n2ncc(F)c2n1
InChIInChI=1S/C25H19F3N6O5.C24H16F4N6O5/c1-25(27,28)39-15-5-2-13(3-6-15)10-30-23(36)19-9-18(32-21-16(26)12-31-34(19)21)22(35)29-11-14-4-7-20-17(8-14)33-24(37)38-20;25-14-11-31-34-17(22(36)30-10-13-3-1-2-4-18(13)39-24(26,27)28)8-16(32-20(14)34)21(35)29-9-12-5-6-19-15(7-12)33-23(37)38-19/h2-9,12H,10-11H2,1H3,(H,29,35)(H,30,36)(H,33,37);1-8,11H,9-10H2,(H,29,35)(H,30,36)(H,33,37)
InChIKeyRKONWXPOJQFPJX-UHFFFAOYSA-N
MW1084.88 g/mol
LogP6.22
Rot. Bonds15

About 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91018077) has the molecular formula C49H35F7N12O10 and a molecular weight of 1084.88 g/mol. Its IUPAC name is 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID91018077
Molecular FormulaC49H35F7N12O10
Molecular Weight1084.88 g/mol
Exact Mass1084.25
IUPAC Name7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(F)(F)Oc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3c(F)cnn23)cc1.O=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccccc2OC(F)(F)F)n2ncc(F)c2n1
InChIInChI=1S/C25H19F3N6O5.C24H16F4N6O5/c1-25(27,28)39-15-5-2-13(3-6-15)10-30-23(36)19-9-18(32-21-16(26)12-31-34(19)21)22(35)29-11-14-4-7-20-17(8-14)33-24(37)38-20;25-14-11-31-34-17(22(36)30-10-13-3-1-2-4-18(13)39-24(26,27)28)8-16(32-20(14)34)21(35)29-9-12-5-6-19-15(7-12)33-23(37)38-19/h2-9,12H,10-11H2,1H3,(H,29,35)(H,30,36)(H,33,37);1-8,11H,9-10H2,(H,29,35)(H,30,36)(H,33,37)
InChIKeyRKONWXPOJQFPJX-UHFFFAOYSA-N
XLogP6.22
TPSA287.24 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001084.88
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872120
7-N-[(4-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872243
5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872366
methyl 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59254371
4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59254388
methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59254397
7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460639
3-fluoro-7-N-[(4-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460641
7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460645
3-fluoro-7-N-[(2-methylpyrimidin-4-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460647
tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate
CID 59460650
7-N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460673

Frequently Asked Questions

What is the IUPAC name of 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 91018077) is 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(F)(F)Oc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3c(F)cnn23)cc1.O=C(NCc1ccc2oc(=O)[nH]c2c1)c1cc(C(=O)NCc2ccccc2OC(F)(F)F)n2ncc(F)c2n1.
What is the InChIKey of 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is RKONWXPOJQFPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O5.C24H16F4N6O5/c1-25(27,28)39-15-5-2-13(3-6-15)10-30-23(36)19-9-18(32-21-16(26)12-31-34(19)21)22(35)29-11-14-4-7-20-17(8-14)33-24(37)38-20;25-14-11-31-34-17(22(36)30-10-13-3-1-2-4-18(13)39-24(26,27)28)8-16(32-20(14)34)21(35)29-9-12-5-6-19-15(7-12)33-23(37)38-19/h2-9,12H,10-11H2,1H3,(H,29,35)(H,30,36)(H,33,37);1-8,11H,9-10H2,(H,29,35)(H,30,36)(H,33,37).
What are the key properties of 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 1084.88 g/mol, XLogP of 6.22, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[4-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 91018077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).