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

C30H27F2N9O2 — CID 67295298

IUPAC1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
InChIInChI=1S/C30H27F2N9O2/c1-14(42)26-27(16-8-18-4-5-19(9-16)40(18)30(43)24-11-25(33)39-38-24)37-29-21(13-36-41(29)28(26)34)15-2-7-23(35-12-15)20-6-3-17(31)10-22(20)32/h2-3,6-7,10-13,16,18-19H,4-5,8-9,34H2,1H3,(H3,33,38,39)/t16?,18-,19+
InChIKeyGZIFTQFFJIFJHS-JLYLLQBASA-N
MW583.60 g/mol
LogP4.38
Rot. Bonds5

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

1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 67295298) has the molecular formula C30H27F2N9O2 and a molecular weight of 583.60 g/mol. Its IUPAC name is 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID67295298
Molecular FormulaC30H27F2N9O2
Molecular Weight583.60 g/mol
Exact Mass583.23
IUPAC Name1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
InChIInChI=1S/C30H27F2N9O2/c1-14(42)26-27(16-8-18-4-5-19(9-16)40(18)30(43)24-11-25(33)39-38-24)37-29-21(13-36-41(29)28(26)34)15-2-7-23(35-12-15)20-6-3-17(31)10-22(20)32/h2-3,6-7,10-13,16,18-19H,4-5,8-9,34H2,1H3,(H3,33,38,39)/t16?,18-,19+
InChIKeyGZIFTQFFJIFJHS-JLYLLQBASA-N
XLogP4.38
TPSA161.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.60
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-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-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 67295298) is 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-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-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is GZIFTQFFJIFJHS-JLYLLQBASA-N. The full InChI is InChI=1S/C30H27F2N9O2/c1-14(42)26-27(16-8-18-4-5-19(9-16)40(18)30(43)24-11-25(33)39-38-24)37-29-21(13-36-41(29)28(26)34)15-2-7-23(35-12-15)20-6-3-17(31)10-22(20)32/h2-3,6-7,10-13,16,18-19H,4-5,8-9,34H2,1H3,(H3,33,38,39)/t16?,18-,19+.
What are the key properties of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 583.60 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 67295298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).