7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate

C30H30ClF2N5O5 — CID 159522610

IUPAC7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate
SMILESCC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Cc3ccccc3Cl)cnn12.CC(C)(C)OC(=O)CN
InChIInChI=1S/C24H17ClF2N4O3.C6H13NO2/c1-13(32)21-10-20(24(34)28-11-14-6-7-18(26)19(27)8-14)30-23-16(12-29-31(21)23)22(33)9-15-4-2-3-5-17(15)25;1-6(2,3)9-5(8)4-7/h2-8,10,12H,9,11H2,1H3,(H,28,34);4,7H2,1-3H3
InChIKeyMBZMVJVDUYPUDL-UHFFFAOYSA-N
MW614.05 g/mol
LogP4.51
Rot. Bonds8

About 7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate

7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate (PubChem CID 159522610) has the molecular formula C30H30ClF2N5O5 and a molecular weight of 614.05 g/mol. Its IUPAC name is 7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate.

Molecular Properties

Compound Name7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate
PubChem CID159522610
Molecular FormulaC30H30ClF2N5O5
Molecular Weight614.05 g/mol
Exact Mass613.19
IUPAC Name7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate
SMILESCC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Cc3ccccc3Cl)cnn12.CC(C)(C)OC(=O)CN
InChIInChI=1S/C24H17ClF2N4O3.C6H13NO2/c1-13(32)21-10-20(24(34)28-11-14-6-7-18(26)19(27)8-14)30-23-16(12-29-31(21)23)22(33)9-15-4-2-3-5-17(15)25;1-6(2,3)9-5(8)4-7/h2-8,10,12H,9,11H2,1H3,(H,28,34);4,7H2,1-3H3
InChIKeyMBZMVJVDUYPUDL-UHFFFAOYSA-N
XLogP4.51
TPSA145.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.05
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (1S)-1-[[3-[2-(2-chlorophenyl)acetyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 146787070
3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
CID 59461999
3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3,5-dicarboxamide
CID 59764289
2-chloroaniline;5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 160744086
5-N-[(3,4-difluorophenyl)methyl]-3-methyl-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143588719
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide;(1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 159542139
5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 158592982
tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate
CID 158528928
5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 147341161
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
N-[(2-chlorophenyl)methyl]-6-[(4-chlorophenyl)methyl]-5-methyl-7-[(2-methylpropan-2-yl)oxy]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139313875
5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460814

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate?
The IUPAC name of 7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate (CID 159522610) is 7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate.
What is the SMILES notation for 7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate?
The canonical SMILES for 7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate is CC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Cc3ccccc3Cl)cnn12.CC(C)(C)OC(=O)CN.
What is the InChIKey of 7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate?
The InChIKey is MBZMVJVDUYPUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N4O3.C6H13NO2/c1-13(32)21-10-20(24(34)28-11-14-6-7-18(26)19(27)8-14)30-23-16(12-29-31(21)23)22(33)9-15-4-2-3-5-17(15)25;1-6(2,3)9-5(8)4-7/h2-8,10,12H,9,11H2,1H3,(H,28,34);4,7H2,1-3H3.
What are the key properties of 7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate?
7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate has a molecular weight of 614.05 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-[2-(2-chlorophenyl)acetyl]-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;tert-butyl 2-aminoacetate is sourced from PubChem (CID 159522610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).