3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide

C28H18Cl2F2N6O3 — CID 59461999

IUPAC3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)Nc2ccccc2Cl)n2ncc(C(=O)Nc3ccccc3Cl)c2n1
InChIInChI=1S/C28H18Cl2F2N6O3/c29-17-5-1-3-7-21(17)36-26(39)16-14-34-38-24(28(41)37-22-8-4-2-6-18(22)30)12-23(35-25(16)38)27(40)33-13-15-9-10-19(31)20(32)11-15/h1-12,14H,13H2,(H,33,40)(H,36,39)(H,37,41)
InChIKeyPHWLZQLWRURGMU-UHFFFAOYSA-N
MW595.39 g/mol
LogP5.75
Rot. Bonds7

About 3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide

3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (PubChem CID 59461999) has the molecular formula C28H18Cl2F2N6O3 and a molecular weight of 595.39 g/mol. Its IUPAC name is 3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.

Molecular Properties

Compound Name3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
PubChem CID59461999
Molecular FormulaC28H18Cl2F2N6O3
Molecular Weight595.39 g/mol
Exact Mass594.08
IUPAC Name3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)Nc2ccccc2Cl)n2ncc(C(=O)Nc3ccccc3Cl)c2n1
InChIInChI=1S/C28H18Cl2F2N6O3/c29-17-5-1-3-7-21(17)36-26(39)16-14-34-38-24(28(41)37-22-8-4-2-6-18(22)30)12-23(35-25(16)38)27(40)33-13-15-9-10-19(31)20(32)11-15/h1-12,14H,13H2,(H,33,40)(H,36,39)(H,37,41)
InChIKeyPHWLZQLWRURGMU-UHFFFAOYSA-N
XLogP5.75
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.39
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-3,5-dicarboxamide
CID 59764289
(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25054036
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-N-(2-chlorophenyl)-5-N-[(3,4,5-trifluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
CID 58916644
5-N-[(3,4-difluorophenyl)methyl]-3-methyl-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143588719
(1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25018382
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
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
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
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
N-[(4-chlorophenyl)methyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 50793889
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(phenylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58916646
5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-2,7-dicarboxylic acid
CID 90695501

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The IUPAC name of 3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (CID 59461999) is 3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.
What is the SMILES notation for 3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The canonical SMILES for 3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)Nc2ccccc2Cl)n2ncc(C(=O)Nc3ccccc3Cl)c2n1.
What is the InChIKey of 3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The InChIKey is PHWLZQLWRURGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F2N6O3/c29-17-5-1-3-7-21(17)36-26(39)16-14-34-38-24(28(41)37-22-8-4-2-6-18(22)30)12-23(35-25(16)38)27(40)33-13-15-9-10-19(31)20(32)11-15/h1-12,14H,13H2,(H,33,40)(H,36,39)(H,37,41).
What are the key properties of 3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide has a molecular weight of 595.39 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,7-N-bis(2-chlorophenyl)-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is sourced from PubChem (CID 59461999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).