7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide

C35H30F2N6O4 — CID 58916581

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccc(C)cc3)cnn12
InChIInChI=1S/C35H30F2N6O4/c1-18-4-7-22(8-5-18)40-33(45)26-17-39-43-31(35(47)42-29-13-11-24-19(2)23(20(3)44)9-10-25(24)29)15-30(41-32(26)43)34(46)38-16-21-6-12-27(36)28(37)14-21/h4-10,12,14-15,17,29H,11,13,16H2,1-3H3,(H,38,46)(H,40,45)(H,42,47)/t29-/m0/s1
InChIKeyNGLJNCSTGSQAIT-LJAQVGFWSA-N
MW636.66 g/mol
LogP5.43
Rot. Bonds8

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

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (PubChem CID 58916581) has the molecular formula C35H30F2N6O4 and a molecular weight of 636.66 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[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-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
PubChem CID58916581
Molecular FormulaC35H30F2N6O4
Molecular Weight636.66 g/mol
Exact Mass636.23
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccc(C)cc3)cnn12
InChIInChI=1S/C35H30F2N6O4/c1-18-4-7-22(8-5-18)40-33(45)26-17-39-43-31(35(47)42-29-13-11-24-19(2)23(20(3)44)9-10-25(24)29)15-30(41-32(26)43)34(46)38-16-21-6-12-27(36)28(37)14-21/h4-10,12,14-15,17,29H,11,13,16H2,1-3H3,(H,38,46)(H,40,45)(H,42,47)/t29-/m0/s1
InChIKeyNGLJNCSTGSQAIT-LJAQVGFWSA-N
XLogP5.43
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[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-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (CID 58916581) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[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-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[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-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccc(C)cc3)cnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The InChIKey is NGLJNCSTGSQAIT-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H30F2N6O4/c1-18-4-7-22(8-5-18)40-33(45)26-17-39-43-31(35(47)42-29-13-11-24-19(2)23(20(3)44)9-10-25(24)29)15-30(41-32(26)43)34(46)38-16-21-6-12-27(36)28(37)14-21/h4-10,12,14-15,17,29H,11,13,16H2,1-3H3,(H,38,46)(H,40,45)(H,42,47)/t29-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide has a molecular weight of 636.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(3,4-difluorophenyl)methyl]-3-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is sourced from PubChem (CID 58916581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).