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

C33H25F2N9O3 — CID 58916586

IUPAC5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)N[C@H]2CCc3cc(-c4ncn[nH]4)ccc32)n2ncc(C(=O)Nc3ccccc3)c2n1
InChIInChI=1S/C33H25F2N9O3/c34-24-10-6-18(12-25(24)35)15-36-32(46)27-14-28(44-30(41-27)23(16-39-44)31(45)40-21-4-2-1-3-5-21)33(47)42-26-11-8-19-13-20(7-9-22(19)26)29-37-17-38-43-29/h1-7,9-10,12-14,16-17,26H,8,11,15H2,(H,36,46)(H,40,45)(H,42,47)(H,37,38,43)/t26-/m0/s1
InChIKeyNNZLGVYROSVUAV-SANMLTNESA-N
MW633.62 g/mol
LogP4.39
Rot. Bonds8

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

5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (PubChem CID 58916586) has the molecular formula C33H25F2N9O3 and a molecular weight of 633.62 g/mol. Its IUPAC name is 5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.

Molecular Properties

Compound Name5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
PubChem CID58916586
Molecular FormulaC33H25F2N9O3
Molecular Weight633.62 g/mol
Exact Mass633.20
IUPAC Name5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)N[C@H]2CCc3cc(-c4ncn[nH]4)ccc32)n2ncc(C(=O)Nc3ccccc3)c2n1
InChIInChI=1S/C33H25F2N9O3/c34-24-10-6-18(12-25(24)35)15-36-32(46)27-14-28(44-30(41-27)23(16-39-44)31(45)40-21-4-2-1-3-5-21)33(47)42-26-11-8-19-13-20(7-9-22(19)26)29-37-17-38-43-29/h1-7,9-10,12-14,16-17,26H,8,11,15H2,(H,36,46)(H,40,45)(H,42,47)(H,37,38,43)/t26-/m0/s1
InChIKeyNNZLGVYROSVUAV-SANMLTNESA-N
XLogP4.39
TPSA159.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.62
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The IUPAC name of 5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (CID 58916586) is 5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.
What is the SMILES notation for 5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The canonical SMILES for 5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)N[C@H]2CCc3cc(-c4ncn[nH]4)ccc32)n2ncc(C(=O)Nc3ccccc3)c2n1.
What is the InChIKey of 5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
The InChIKey is NNZLGVYROSVUAV-SANMLTNESA-N. The full InChI is InChI=1S/C33H25F2N9O3/c34-24-10-6-18(12-25(24)35)15-36-32(46)27-14-28(44-30(41-27)23(16-39-44)31(45)40-21-4-2-1-3-5-21)33(47)42-26-11-8-19-13-20(7-9-22(19)26)29-37-17-38-43-29/h1-7,9-10,12-14,16-17,26H,8,11,15H2,(H,36,46)(H,40,45)(H,42,47)(H,37,38,43)/t26-/m0/s1.
What are the key properties of 5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?
5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide has a molecular weight of 633.62 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3,4-difluorophenyl)methyl]-3-N-phenyl-7-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is sourced from PubChem (CID 58916586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).