1-[7-amino-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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

C26H28FN9O3 — CID 67294560

IUPAC1-[7-amino-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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(-c3cnc(C(C)(C)O)c(F)c3)cnn2c1N
InChIInChI=1S/C26H28FN9O3/c1-12(37)19-20(13-6-15-4-5-16(7-13)35(15)25(38)23-30-11-31-34-23)33-24-17(10-32-36(24)22(19)28)14-8-18(27)21(29-9-14)26(2,3)39/h8-11,13,15-16,39H,4-7,28H2,1-3H3,(H,30,31,34)/t13?,15-,16+
InChIKeyZHIYIKKMELHUDI-VHRNVKJDSA-N
MW533.57 g/mol
LogP2.61
Rot. Bonds5

About 1-[7-amino-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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 67294560) has the molecular formula C26H28FN9O3 and a molecular weight of 533.57 g/mol. Its IUPAC name is 1-[7-amino-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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 CID67294560
Molecular FormulaC26H28FN9O3
Molecular Weight533.57 g/mol
Exact Mass533.23
IUPAC Name1-[7-amino-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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(-c3cnc(C(C)(C)O)c(F)c3)cnn2c1N
InChIInChI=1S/C26H28FN9O3/c1-12(37)19-20(13-6-15-4-5-16(7-13)35(15)25(38)23-30-11-31-34-23)33-24-17(10-32-36(24)22(19)28)14-8-18(27)21(29-9-14)26(2,3)39/h8-11,13,15-16,39H,4-7,28H2,1-3H3,(H,30,31,34)/t13?,15-,16+
InChIKeyZHIYIKKMELHUDI-VHRNVKJDSA-N
XLogP2.61
TPSA168.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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 67294560) is 1-[7-amino-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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(-c3cnc(C(C)(C)O)c(F)c3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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 ZHIYIKKMELHUDI-VHRNVKJDSA-N. The full InChI is InChI=1S/C26H28FN9O3/c1-12(37)19-20(13-6-15-4-5-16(7-13)35(15)25(38)23-30-11-31-34-23)33-24-17(10-32-36(24)22(19)28)14-8-18(27)21(29-9-14)26(2,3)39/h8-11,13,15-16,39H,4-7,28H2,1-3H3,(H,30,31,34)/t13?,15-,16+.
What are the key properties of 1-[7-amino-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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 533.57 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-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 67294560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).