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

C30H28FN9O2 — CID 67294336

IUPAC1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-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)c2n[nH]c(C)n2)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C30H28FN9O2/c1-15(41)25-26(18-11-19-8-9-20(12-18)39(19)30(42)28-35-16(2)37-38-28)36-29-22(14-34-40(29)27(25)32)17-7-10-24(33-13-17)21-5-3-4-6-23(21)31/h3-7,10,13-14,18-20H,8-9,11-12,32H2,1-2H3,(H,35,37,38)/t18?,19-,20+
InChIKeyASKJFJJFFKRNPU-IHWFROFDSA-N
MW565.61 g/mol
LogP4.36
Rot. Bonds5

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

1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 67294336) has the molecular formula C30H28FN9O2 and a molecular weight of 565.61 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-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-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID67294336
Molecular FormulaC30H28FN9O2
Molecular Weight565.61 g/mol
Exact Mass565.23
IUPAC Name1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-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)c2n[nH]c(C)n2)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N
InChIInChI=1S/C30H28FN9O2/c1-15(41)25-26(18-11-19-8-9-20(12-18)39(19)30(42)28-35-16(2)37-38-28)36-29-22(14-34-40(29)27(25)32)17-7-10-24(33-13-17)21-5-3-4-6-23(21)31/h3-7,10,13-14,18-20H,8-9,11-12,32H2,1-2H3,(H,35,37,38)/t18?,19-,20+
InChIKeyASKJFJJFFKRNPU-IHWFROFDSA-N
XLogP4.36
TPSA148.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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CID 137647232

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-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-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 67294336) is 1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-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-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-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-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-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)c2n[nH]c(C)n2)nc2c(-c3ccc(-c4ccccc4F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is ASKJFJJFFKRNPU-IHWFROFDSA-N. The full InChI is InChI=1S/C30H28FN9O2/c1-15(41)25-26(18-11-19-8-9-20(12-18)39(19)30(42)28-35-16(2)37-38-28)36-29-22(14-34-40(29)27(25)32)17-7-10-24(33-13-17)21-5-3-4-6-23(21)31/h3-7,10,13-14,18-20H,8-9,11-12,32H2,1-2H3,(H,35,37,38)/t18?,19-,20+.
What are the key properties of 1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 565.61 g/mol, XLogP of 4.36, 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-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 67294336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).