5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C27H31F2N7O3 — CID 143342111

IUPAC5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC/C=C/C(CC/C=C(\C)CC=O)NC(=O)c1cc(C(=O)NCC2=NC(C(F)F)=NC=CC2)nc2ccnn12
InChIInChI=1S/C27H31F2N7O3/c1-3-4-8-19(9-5-7-18(2)12-15-37)34-27(39)22-16-21(35-23-11-14-32-36(22)23)26(38)31-17-20-10-6-13-30-25(33-20)24(28)29/h4,6-8,11,13-16,19,24H,3,5,9-10,12,17H2,1-2H3,(H,31,38)(H,34,39)/b8-4+,18-7+
InChIKeySBXWOPSSBMAYPZ-ICVWRESCSA-N
MW539.59 g/mol
LogP3.86
Rot. Bonds13

About 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143342111) has the molecular formula C27H31F2N7O3 and a molecular weight of 539.59 g/mol. Its IUPAC name is 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID143342111
Molecular FormulaC27H31F2N7O3
Molecular Weight539.59 g/mol
Exact Mass539.25
IUPAC Name5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC/C=C/C(CC/C=C(\C)CC=O)NC(=O)c1cc(C(=O)NCC2=NC(C(F)F)=NC=CC2)nc2ccnn12
InChIInChI=1S/C27H31F2N7O3/c1-3-4-8-19(9-5-7-18(2)12-15-37)34-27(39)22-16-21(35-23-11-14-32-36(22)23)26(38)31-17-20-10-6-13-30-25(33-20)24(28)29/h4,6-8,11,13-16,19,24H,3,5,9-10,12,17H2,1-2H3,(H,31,38)(H,34,39)/b8-4+,18-7+
InChIKeySBXWOPSSBMAYPZ-ICVWRESCSA-N
XLogP3.86
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene
CID 143343931
4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 143588654
7-N,7-N-dimethyl-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 160874817
7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461132
N-(1,3-benzodioxol-5-ylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 110851790
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075
N-benzyl-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 53040792
2-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetic acid
CID 59462863
7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461363
4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59462917
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461319
7-methyl-N-[(3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 110850843

Frequently Asked Questions

What is the IUPAC name of 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 143342111) is 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC/C=C/C(CC/C=C(\C)CC=O)NC(=O)c1cc(C(=O)NCC2=NC(C(F)F)=NC=CC2)nc2ccnn12.
What is the InChIKey of 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is SBXWOPSSBMAYPZ-ICVWRESCSA-N. The full InChI is InChI=1S/C27H31F2N7O3/c1-3-4-8-19(9-5-7-18(2)12-15-37)34-27(39)22-16-21(35-23-11-14-32-36(22)23)26(38)31-17-20-10-6-13-30-25(33-20)24(28)29/h4,6-8,11,13-16,19,24H,3,5,9-10,12,17H2,1-2H3,(H,31,38)(H,34,39)/b8-4+,18-7+.
What are the key properties of 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 539.59 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143342111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).