1-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-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

C27H25FN10O2 — CID 67295120

IUPAC1-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-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(-c3cnn(-c4ccc(F)cc4)c3)cnn2c1N
InChIInChI=1S/C27H25FN10O2/c1-14(39)22-23(15-8-19-6-7-20(9-15)37(19)27(40)25-30-13-31-35-25)34-26-21(11-33-38(26)24(22)29)16-10-32-36(12-16)18-4-2-17(28)3-5-18/h2-5,10-13,15,19-20H,6-9,29H2,1H3,(H,30,31,35)/t15?,19-,20+
InChIKeyAWMAHXFBCLMYIH-DFVIVQSZSA-N
MW540.56 g/mol
LogP3.17
Rot. Bonds5

About 1-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-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-[1-(4-fluorophenyl)pyrazol-4-yl]-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 67295120) has the molecular formula C27H25FN10O2 and a molecular weight of 540.56 g/mol. Its IUPAC name is 1-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-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-[1-(4-fluorophenyl)pyrazol-4-yl]-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 CID67295120
Molecular FormulaC27H25FN10O2
Molecular Weight540.56 g/mol
Exact Mass540.21
IUPAC Name1-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-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(-c3cnn(-c4ccc(F)cc4)c3)cnn2c1N
InChIInChI=1S/C27H25FN10O2/c1-14(39)22-23(15-8-19-6-7-20(9-15)37(19)27(40)25-30-13-31-35-25)34-26-21(11-33-38(26)24(22)29)16-10-32-36(12-16)18-4-2-17(28)3-5-18/h2-5,10-13,15,19-20H,6-9,29H2,1H3,(H,30,31,35)/t15?,19-,20+
InChIKeyAWMAHXFBCLMYIH-DFVIVQSZSA-N
XLogP3.17
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-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-[1-(4-fluorophenyl)pyrazol-4-yl]-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-[1-(4-fluorophenyl)pyrazol-4-yl]-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 67295120) is 1-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-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-[1-(4-fluorophenyl)pyrazol-4-yl]-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-[1-(4-fluorophenyl)pyrazol-4-yl]-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(-c3cnn(-c4ccc(F)cc4)c3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-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 AWMAHXFBCLMYIH-DFVIVQSZSA-N. The full InChI is InChI=1S/C27H25FN10O2/c1-14(39)22-23(15-8-19-6-7-20(9-15)37(19)27(40)25-30-13-31-35-25)34-26-21(11-33-38(26)24(22)29)16-10-32-36(12-16)18-4-2-17(28)3-5-18/h2-5,10-13,15,19-20H,6-9,29H2,1H3,(H,30,31,35)/t15?,19-,20+.
What are the key properties of 1-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-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-[1-(4-fluorophenyl)pyrazol-4-yl]-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 540.56 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]-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 67295120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).