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

C27H26F6N10O2 — CID 89287447

IUPAC1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(C(N)(C(F)(F)F)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C27H26F6N10O2/c1-11(44)20-21(13-6-14-3-4-15(7-13)42(14)24(45)17-8-19(34)41-40-17)39-23-16(10-38-43(23)22(20)35)12-2-5-18(37-9-12)25(36,26(28,29)30)27(31,32)33/h2,5,8-10,13-15H,3-4,6-7,35-36H2,1H3,(H3,34,40,41)
InChIKeyCHEKVPFGQCEGMQ-UHFFFAOYSA-N
MW636.56 g/mol
LogP3.71
Rot. Bonds5

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

1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 89287447) has the molecular formula C27H26F6N10O2 and a molecular weight of 636.56 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-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-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID89287447
Molecular FormulaC27H26F6N10O2
Molecular Weight636.56 g/mol
Exact Mass636.21
IUPAC Name1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(C(N)(C(F)(F)F)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C27H26F6N10O2/c1-11(44)20-21(13-6-14-3-4-15(7-13)42(14)24(45)17-8-19(34)41-40-17)39-23-16(10-38-43(23)22(20)35)12-2-5-18(37-9-12)25(36,26(28,29)30)27(31,32)33/h2,5,8-10,13-15H,3-4,6-7,35-36H2,1H3,(H3,34,40,41)
InChIKeyCHEKVPFGQCEGMQ-UHFFFAOYSA-N
XLogP3.71
TPSA187.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.56
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-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-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-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-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 89287447) is 1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-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-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-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-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(C(N)(C(F)(F)F)C(F)(F)F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is CHEKVPFGQCEGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N10O2/c1-11(44)20-21(13-6-14-3-4-15(7-13)42(14)24(45)17-8-19(34)41-40-17)39-23-16(10-38-43(23)22(20)35)12-2-5-18(37-9-12)25(36,26(28,29)30)27(31,32)33/h2,5,8-10,13-15H,3-4,6-7,35-36H2,1H3,(H3,34,40,41).
What are the key properties of 1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 636.56 g/mol, XLogP of 3.71, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-pyridinyl]-5-[8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 89287447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).