1-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-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

C30H27F2N9O3 — CID 67294414

IUPAC1-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-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
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1F
InChIInChI=1S/C30H27F2N9O3/c1-14(42)23-26(16-9-17-4-5-18(10-16)40(17)30(43)28-35-13-36-39-28)38-29-20(12-37-41(29)27(23)33)15-3-7-21(34-11-15)19-6-8-22(44-2)25(32)24(19)31/h3,6-8,11-13,16-18H,4-5,9-10,33H2,1-2H3,(H,35,36,39)/t16?,17-,18+
InChIKeyUEMPXZDKQFZWTH-AYHJJNSGSA-N
MW599.60 g/mol
LogP4.20
Rot. Bonds6

About 1-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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 67294414) has the molecular formula C30H27F2N9O3 and a molecular weight of 599.60 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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 CID67294414
Molecular FormulaC30H27F2N9O3
Molecular Weight599.60 g/mol
Exact Mass599.22
IUPAC Name1-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-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
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1F
InChIInChI=1S/C30H27F2N9O3/c1-14(42)23-26(16-9-17-4-5-18(10-16)40(17)30(43)28-35-13-36-39-28)38-29-20(12-37-41(29)27(23)33)15-3-7-21(34-11-15)19-6-8-22(44-2)25(32)24(19)31/h3,6-8,11-13,16-18H,4-5,9-10,33H2,1-2H3,(H,35,36,39)/t16?,17-,18+
InChIKeyUEMPXZDKQFZWTH-AYHJJNSGSA-N
XLogP4.20
TPSA157.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.60
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-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-[6-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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 67294414) is 1-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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 COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1F.
What is the InChIKey of 1-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-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 UEMPXZDKQFZWTH-AYHJJNSGSA-N. The full InChI is InChI=1S/C30H27F2N9O3/c1-14(42)23-26(16-9-17-4-5-18(10-16)40(17)30(43)28-35-13-36-39-28)38-29-20(12-37-41(29)27(23)33)15-3-7-21(34-11-15)19-6-8-22(44-2)25(32)24(19)31/h3,6-8,11-13,16-18H,4-5,9-10,33H2,1-2H3,(H,35,36,39)/t16?,17-,18+.
What are the key properties of 1-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-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-(2,3-difluoro-4-methoxyphenyl)-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 599.60 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-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 67294414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).