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

C34H26ClF3N6O4 — CID 58916644

IUPAC7-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
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cc(F)c(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C34H26ClF3N6O4/c1-16-19(17(2)45)7-8-21-20(16)9-10-26(21)42-34(48)29-13-28(33(47)39-14-18-11-24(36)30(38)25(37)12-18)41-31-22(15-40-44(29)31)32(46)43-27-6-4-3-5-23(27)35/h3-8,11-13,15,26H,9-10,14H2,1-2H3,(H,39,47)(H,42,48)(H,43,46)/t26-/m0/s1
InChIKeyYCRJCLVDXDZSDH-SANMLTNESA-N
MW675.07 g/mol
LogP5.91
Rot. Bonds8

About 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

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 (PubChem CID 58916644) has the molecular formula C34H26ClF3N6O4 and a molecular weight of 675.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID58916644
Molecular FormulaC34H26ClF3N6O4
Molecular Weight675.07 g/mol
Exact Mass674.17
IUPAC Name7-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
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cc(F)c(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C34H26ClF3N6O4/c1-16-19(17(2)45)7-8-21-20(16)9-10-26(21)42-34(48)29-13-28(33(47)39-14-18-11-24(36)30(38)25(37)12-18)41-31-22(15-40-44(29)31)32(46)43-27-6-4-3-5-23(27)35/h3-8,11-13,15,26H,9-10,14H2,1-2H3,(H,39,47)(H,42,48)(H,43,46)/t26-/m0/s1
InChIKeyYCRJCLVDXDZSDH-SANMLTNESA-N
XLogP5.91
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.07
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 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 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]-3-N-(2-chlorophenyl)-5-N-[(3,4,5-trifluorophenyl)methyl]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]-3-N-(2-chlorophenyl)-5-N-[(3,4,5-trifluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (CID 58916644) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cc(F)c(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12.
What is the InChIKey of 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?
The InChIKey is YCRJCLVDXDZSDH-SANMLTNESA-N. The full InChI is InChI=1S/C34H26ClF3N6O4/c1-16-19(17(2)45)7-8-21-20(16)9-10-26(21)42-34(48)29-13-28(33(47)39-14-18-11-24(36)30(38)25(37)12-18)41-31-22(15-40-44(29)31)32(46)43-27-6-4-3-5-23(27)35/h3-8,11-13,15,26H,9-10,14H2,1-2H3,(H,39,47)(H,42,48)(H,43,46)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 675.07 g/mol, XLogP of 5.91, 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]-3-N-(2-chlorophenyl)-5-N-[(3,4,5-trifluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is sourced from PubChem (CID 58916644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).