1-[7-amino-3-[6-(3-fluorophenyl)-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

C29H26FN9O2 — CID 67294512

IUPAC1-[7-amino-3-[6-(3-fluorophenyl)-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(-c3ccc(-c4cccc(F)c4)nc3)cnn2c1N
InChIInChI=1S/C29H26FN9O2/c1-15(40)24-25(18-10-20-6-7-21(11-18)38(20)29(41)27-33-14-34-37-27)36-28-22(13-35-39(28)26(24)31)17-5-8-23(32-12-17)16-3-2-4-19(30)9-16/h2-5,8-9,12-14,18,20-21H,6-7,10-11,31H2,1H3,(H,33,34,37)/t18?,20-,21+
InChIKeyXOORUPCWKMDJJM-VCSGRIEYSA-N
MW551.59 g/mol
LogP4.05
Rot. Bonds5

About 1-[7-amino-3-[6-(3-fluorophenyl)-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-[6-(3-fluorophenyl)-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 67294512) has the molecular formula C29H26FN9O2 and a molecular weight of 551.59 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(3-fluorophenyl)-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-[6-(3-fluorophenyl)-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 CID67294512
Molecular FormulaC29H26FN9O2
Molecular Weight551.59 g/mol
Exact Mass551.22
IUPAC Name1-[7-amino-3-[6-(3-fluorophenyl)-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(-c3ccc(-c4cccc(F)c4)nc3)cnn2c1N
InChIInChI=1S/C29H26FN9O2/c1-15(40)24-25(18-10-20-6-7-21(11-18)38(20)29(41)27-33-14-34-37-27)36-28-22(13-35-39(28)26(24)31)17-5-8-23(32-12-17)16-3-2-4-19(30)9-16/h2-5,8-9,12-14,18,20-21H,6-7,10-11,31H2,1H3,(H,33,34,37)/t18?,20-,21+
InChIKeyXOORUPCWKMDJJM-VCSGRIEYSA-N
XLogP4.05
TPSA148.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-3-[6-(3-fluorophenyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(3-fluorophenyl)-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-[6-(3-fluorophenyl)-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 67294512) is 1-[7-amino-3-[6-(3-fluorophenyl)-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-[6-(3-fluorophenyl)-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-[6-(3-fluorophenyl)-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(-c3ccc(-c4cccc(F)c4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(3-fluorophenyl)-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 XOORUPCWKMDJJM-VCSGRIEYSA-N. The full InChI is InChI=1S/C29H26FN9O2/c1-15(40)24-25(18-10-20-6-7-21(11-18)38(20)29(41)27-33-14-34-37-27)36-28-22(13-35-39(28)26(24)31)17-5-8-23(32-12-17)16-3-2-4-19(30)9-16/h2-5,8-9,12-14,18,20-21H,6-7,10-11,31H2,1H3,(H,33,34,37)/t18?,20-,21+.
What are the key properties of 1-[7-amino-3-[6-(3-fluorophenyl)-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-[6-(3-fluorophenyl)-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 551.59 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(3-fluorophenyl)-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 67294512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).