7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C27H21F4N5O4 — CID 59461493

IUPAC7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)(F)F)c2)nc2ccnn12
InChIInChI=1S/C27H21F4N5O4/c1-14(37)16-3-5-18-17(11-16)4-7-20(18)35-26(39)22-12-21(34-24-8-9-33-36(22)24)25(38)32-13-15-2-6-19(28)23(10-15)40-27(29,30)31/h2-3,5-6,8-12,20H,4,7,13H2,1H3,(H,32,38)(H,35,39)/t20-/m0/s1
InChIKeyBOGSQQHKJPZSPR-FQEVSTJZSA-N
MW555.49 g/mol
LogP4.32
Rot. Bonds7

About 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-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-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461493) has the molecular formula C27H21F4N5O4 and a molecular weight of 555.49 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-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-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461493
Molecular FormulaC27H21F4N5O4
Molecular Weight555.49 g/mol
Exact Mass555.15
IUPAC Name7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)(F)F)c2)nc2ccnn12
InChIInChI=1S/C27H21F4N5O4/c1-14(37)16-3-5-18-17(11-16)4-7-20(18)35-26(39)22-12-21(34-24-8-9-33-36(22)24)25(38)32-13-15-2-6-19(28)23(10-15)40-27(29,30)31/h2-3,5-6,8-12,20H,4,7,13H2,1H3,(H,32,38)(H,35,39)/t20-/m0/s1
InChIKeyBOGSQQHKJPZSPR-FQEVSTJZSA-N
XLogP4.32
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-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-[[4-fluoro-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-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461493) is 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-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-[[4-fluoro-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-[[4-fluoro-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)NCc2ccc(F)c(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-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is BOGSQQHKJPZSPR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H21F4N5O4/c1-14(37)16-3-5-18-17(11-16)4-7-20(18)35-26(39)22-12-21(34-24-8-9-33-36(22)24)25(38)32-13-15-2-6-19(28)23(10-15)40-27(29,30)31/h2-3,5-6,8-12,20H,4,7,13H2,1H3,(H,32,38)(H,35,39)/t20-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-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-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 555.49 g/mol, XLogP of 4.32, 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-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).