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

C30H29FN10O3 — CID 67294477

IUPAC1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5nc(N)n[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C30H29FN10O3/c1-14(42)24-25(17-9-18-5-6-19(10-17)40(18)29(43)27-37-30(33)39-38-27)36-28-20(13-35-41(28)26(24)32)16-3-7-22(34-12-16)15-4-8-23(44-2)21(31)11-15/h3-4,7-8,11-13,17-19H,5-6,9-10,32H2,1-2H3,(H3,33,37,38,39)/t17?,18-,19+
InChIKeyKIGWUKJTQVKYRU-YQQQUEKLSA-N
MW596.63 g/mol
LogP3.64
Rot. Bonds6

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

1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 67294477) has the molecular formula C30H29FN10O3 and a molecular weight of 596.63 g/mol. Its IUPAC name is 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID67294477
Molecular FormulaC30H29FN10O3
Molecular Weight596.63 g/mol
Exact Mass596.24
IUPAC Name1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5nc(N)n[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C30H29FN10O3/c1-14(42)24-25(17-9-18-5-6-19(10-17)40(18)29(43)27-37-30(33)39-38-27)36-28-20(13-35-41(28)26(24)32)16-3-7-22(34-12-16)15-4-8-23(44-2)21(31)11-15/h3-4,7-8,11-13,17-19H,5-6,9-10,32H2,1-2H3,(H3,33,37,38,39)/t17?,18-,19+
InChIKeyKIGWUKJTQVKYRU-YQQQUEKLSA-N
XLogP3.64
TPSA183.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-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-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 67294477) is 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5nc(N)n[nH]5)nc34)cn2)cc1F.
What is the InChIKey of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is KIGWUKJTQVKYRU-YQQQUEKLSA-N. The full InChI is InChI=1S/C30H29FN10O3/c1-14(42)24-25(17-9-18-5-6-19(10-17)40(18)29(43)27-37-30(33)39-38-27)36-28-20(13-35-41(28)26(24)32)16-3-7-22(34-12-16)15-4-8-23(44-2)21(31)11-15/h3-4,7-8,11-13,17-19H,5-6,9-10,32H2,1-2H3,(H3,33,37,38,39)/t17?,18-,19+.
What are the key properties of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 596.63 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 67294477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).