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

C25H24F3N9O3 — CID 67294791

IUPAC1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]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(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C25H24F3N9O3/c1-11(38)18-19(13-6-14-3-4-15(7-13)36(14)24(40)22-31-10-32-35-22)34-23-16(9-33-37(23)21(18)29)12-2-5-17(30-8-12)20(39)25(26,27)28/h2,5,8-10,13-15,20,39H,3-4,6-7,29H2,1H3,(H,31,32,35)/t13?,14-,15+,20?
InChIKeyFBSHDIQJEWNUDN-BENHVRMASA-N
MW555.52 g/mol
LogP2.84
Rot. Bonds5

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

1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 67294791) has the molecular formula C25H24F3N9O3 and a molecular weight of 555.52 g/mol. Its IUPAC name is 1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID67294791
Molecular FormulaC25H24F3N9O3
Molecular Weight555.52 g/mol
Exact Mass555.20
IUPAC Name1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]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(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C25H24F3N9O3/c1-11(38)18-19(13-6-14-3-4-15(7-13)36(14)24(40)22-31-10-32-35-22)34-23-16(9-33-37(23)21(18)29)12-2-5-17(30-8-12)20(39)25(26,27)28/h2,5,8-10,13-15,20,39H,3-4,6-7,29H2,1H3,(H,31,32,35)/t13?,14-,15+,20?
InChIKeyFBSHDIQJEWNUDN-BENHVRMASA-N
XLogP2.84
TPSA168.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]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-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 67294791) is 1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]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(C(O)C(F)(F)F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is FBSHDIQJEWNUDN-BENHVRMASA-N. The full InChI is InChI=1S/C25H24F3N9O3/c1-11(38)18-19(13-6-14-3-4-15(7-13)36(14)24(40)22-31-10-32-35-22)34-23-16(9-33-37(23)21(18)29)12-2-5-17(30-8-12)20(39)25(26,27)28/h2,5,8-10,13-15,20,39H,3-4,6-7,29H2,1H3,(H,31,32,35)/t13?,14-,15+,20?.
What are the key properties of 1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 555.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 67294791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).