1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C28H27FN10O2 — CID 67294963

IUPAC1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ncc(C)[nH]4)c(F)c3)cnn2c1N
InChIInChI=1S/C28H27FN10O2/c1-13-10-31-25(35-13)19-6-3-15(9-21(19)29)20-11-34-39-24(30)22(14(2)40)23(36-27(20)39)16-7-17-4-5-18(8-16)38(17)28(41)26-32-12-33-37-26/h3,6,9-12,16-18H,4-5,7-8,30H2,1-2H3,(H,31,35)(H,32,33,37)/t16?,17-,18+
InChIKeyQACDALPWPWHRAM-AYHJJNSGSA-N
MW554.59 g/mol
LogP3.69
Rot. Bonds5

About 1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 67294963) has the molecular formula C28H27FN10O2 and a molecular weight of 554.59 g/mol. Its IUPAC name is 1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID67294963
Molecular FormulaC28H27FN10O2
Molecular Weight554.59 g/mol
Exact Mass554.23
IUPAC Name1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ncc(C)[nH]4)c(F)c3)cnn2c1N
InChIInChI=1S/C28H27FN10O2/c1-13-10-31-25(35-13)19-6-3-15(9-21(19)29)20-11-34-39-24(30)22(14(2)40)23(36-27(20)39)16-7-17-4-5-18(8-16)38(17)28(41)26-32-12-33-37-26/h3,6,9-12,16-18H,4-5,7-8,30H2,1-2H3,(H,31,35)(H,32,33,37)/t16?,17-,18+
InChIKeyQACDALPWPWHRAM-AYHJJNSGSA-N
XLogP3.69
TPSA163.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 67294963) is 1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ncc(C)[nH]4)c(F)c3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is QACDALPWPWHRAM-AYHJJNSGSA-N. The full InChI is InChI=1S/C28H27FN10O2/c1-13-10-31-25(35-13)19-6-3-15(9-21(19)29)20-11-34-39-24(30)22(14(2)40)23(36-27(20)39)16-7-17-4-5-18(8-16)38(17)28(41)26-32-12-33-37-26/h3,6,9-12,16-18H,4-5,7-8,30H2,1-2H3,(H,31,35)(H,32,33,37)/t16?,17-,18+.
What are the key properties of 1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 554.59 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[3-fluoro-4-(5-methyl-1H-imidazol-2-yl)phenyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 67294963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).