7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide

C35H28F2N6O6 — CID 58916736

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)nc2c(C(=O)Nc3ccccc3)cnn12
InChIInChI=1S/C35H28F2N6O6/c1-18-22(19(2)44)9-10-24-23(18)11-12-26(24)42-34(47)28-15-27(33(46)38-16-20-8-13-29-30(14-20)49-35(36,37)48-29)41-31-25(17-39-43(28)31)32(45)40-21-6-4-3-5-7-21/h3-10,13-15,17,26H,11-12,16H2,1-2H3,(H,38,46)(H,40,45)(H,42,47)/t26-/m0/s1
InChIKeyNSPLNZHNRHCHMJ-SANMLTNESA-N
MW666.64 g/mol
LogP5.16
Rot. Bonds8

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (PubChem CID 58916736) has the molecular formula C35H28F2N6O6 and a molecular weight of 666.64 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
PubChem CID58916736
Molecular FormulaC35H28F2N6O6
Molecular Weight666.64 g/mol
Exact Mass666.20
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)nc2c(C(=O)Nc3ccccc3)cnn12
InChIInChI=1S/C35H28F2N6O6/c1-18-22(19(2)44)9-10-24-23(18)11-12-26(24)42-34(47)28-15-27(33(46)38-16-20-8-13-29-30(14-20)49-35(36,37)48-29)41-31-25(17-39-43(28)31)32(45)40-21-6-4-3-5-7-21/h3-10,13-15,17,26H,11-12,16H2,1-2H3,(H,38,46)(H,40,45)(H,42,47)/t26-/m0/s1
InChIKeyNSPLNZHNRHCHMJ-SANMLTNESA-N
XLogP5.16
TPSA153.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.64
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide with MolForge

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Launch Full Analysis

Related Compounds

US11407738, Cmpd No. 528
CID 126624117
[4-[7-(3,4-Dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone
CID 127033358
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802424
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 5069258
5-(1,3-benzodioxol-5-yl)-N-(4-methoxybenzyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1124566
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 71960000
N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
CID 134793285
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134800747
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801284
N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3628717
6-(1,3-benzodioxol-5-yl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 89982401
N-[(2H-1,3-benzodioxol-5-yl)methyl]-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 30849673

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (CID 58916736) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)nc2c(C(=O)Nc3ccccc3)cnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The InChIKey is NSPLNZHNRHCHMJ-SANMLTNESA-N. The full InChI is InChI=1S/C35H28F2N6O6/c1-18-22(19(2)44)9-10-24-23(18)11-12-26(24)42-34(47)28-15-27(33(46)38-16-20-8-13-29-30(14-20)49-35(36,37)48-29)41-31-25(17-39-43(28)31)32(45)40-21-6-4-3-5-7-21/h3-10,13-15,17,26H,11-12,16H2,1-2H3,(H,38,46)(H,40,45)(H,42,47)/t26-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide has a molecular weight of 666.64 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is sourced from PubChem (CID 58916736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).