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

C28H23F2N5O5 — CID 59460724

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)nc2ccnn12
InChIInChI=1S/C28H23F2N5O5/c1-14-17(15(2)36)4-5-19-18(14)6-7-20(19)34-27(38)22-12-21(33-25-9-10-32-35(22)25)26(37)31-13-16-3-8-23-24(11-16)40-28(29,30)39-23/h3-5,8-12,20H,6-7,13H2,1-2H3,(H,31,37)(H,34,38)/t20-/m0/s1
InChIKeyUUNMRUWXWMBBAG-FQEVSTJZSA-N
MW547.52 g/mol
LogP3.91
Rot. Bonds6

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

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460724) has the molecular formula C28H23F2N5O5 and a molecular weight of 547.52 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460724
Molecular FormulaC28H23F2N5O5
Molecular Weight547.52 g/mol
Exact Mass547.17
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)nc2ccnn12
InChIInChI=1S/C28H23F2N5O5/c1-14-17(15(2)36)4-5-19-18(14)6-7-20(19)34-27(38)22-12-21(33-25-9-10-32-35(22)25)26(37)31-13-16-3-8-23-24(11-16)40-28(29,30)39-23/h3-5,8-12,20H,6-7,13H2,1-2H3,(H,31,37)(H,34,38)/t20-/m0/s1
InChIKeyUUNMRUWXWMBBAG-FQEVSTJZSA-N
XLogP3.91
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460724) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)nc2ccnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is UUNMRUWXWMBBAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H23F2N5O5/c1-14-17(15(2)36)4-5-19-18(14)6-7-20(19)34-27(38)22-12-21(33-25-9-10-32-35(22)25)26(37)31-13-16-3-8-23-24(11-16)40-28(29,30)39-23/h3-5,8-12,20H,6-7,13H2,1-2H3,(H,31,37)(H,34,38)/t20-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 547.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).