7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C27H22F3N5O4 — CID 59461946

IUPAC7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nc2ccnn12
InChIInChI=1S/C27H22F3N5O4/c1-15(36)17-5-7-20-18(12-17)6-8-21(20)34-26(38)23-13-22(33-24-9-10-32-35(23)24)25(37)31-14-16-3-2-4-19(11-16)39-27(28,29)30/h2-5,7,9-13,21H,6,8,14H2,1H3,(H,31,37)(H,34,38)/t21-/m0/s1
InChIKeyKNEMFORFESRBJL-NRFANRHFSA-N
MW537.50 g/mol
LogP4.18
Rot. Bonds7

About 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461946) has the molecular formula C27H22F3N5O4 and a molecular weight of 537.50 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461946
Molecular FormulaC27H22F3N5O4
Molecular Weight537.50 g/mol
Exact Mass537.16
IUPAC Name7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nc2ccnn12
InChIInChI=1S/C27H22F3N5O4/c1-15(36)17-5-7-20-18(12-17)6-8-21(20)34-26(38)23-13-22(33-24-9-10-32-35(23)24)25(37)31-14-16-3-2-4-19(11-16)39-27(28,29)30/h2-5,7,9-13,21H,6,8,14H2,1H3,(H,31,37)(H,34,38)/t21-/m0/s1
InChIKeyKNEMFORFESRBJL-NRFANRHFSA-N
XLogP4.18
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461946) is 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nc2ccnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is KNEMFORFESRBJL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H22F3N5O4/c1-15(36)17-5-7-20-18(12-17)6-8-21(20)34-26(38)23-13-22(33-24-9-10-32-35(23)24)25(37)31-14-16-3-2-4-19(11-16)39-27(28,29)30/h2-5,7,9-13,21H,6,8,14H2,1H3,(H,31,37)(H,34,38)/t21-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 537.50 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).