1-[7-amino-3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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

C27H25F6N9O3 — CID 87343670

IUPAC1-[7-amino-3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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(C(O)(C(F)(F)F)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C27H25F6N9O3/c1-11(43)19-20(14-7-15-4-5-16(8-14)41(15)24(44)22-37-12(2)39-40-22)38-23-17(10-36-42(23)21(19)34)13-3-6-18(35-9-13)25(45,26(28,29)30)27(31,32)33/h3,6,9-10,14-16,45H,4-5,7-8,34H2,1-2H3,(H,37,39,40)/t14?,15-,16+
InChIKeyVWJDFUJMFPYIEC-MQVJKMGUSA-N
MW637.55 g/mol
LogP3.87
Rot. Bonds5

About 1-[7-amino-3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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 87343670) has the molecular formula C27H25F6N9O3 and a molecular weight of 637.55 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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 CID87343670
Molecular FormulaC27H25F6N9O3
Molecular Weight637.55 g/mol
Exact Mass637.20
IUPAC Name1-[7-amino-3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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(C(O)(C(F)(F)F)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C27H25F6N9O3/c1-11(43)19-20(14-7-15-4-5-16(8-14)41(15)24(44)22-37-12(2)39-40-22)38-23-17(10-36-42(23)21(19)34)13-3-6-18(35-9-13)25(45,26(28,29)30)27(31,32)33/h3,6,9-10,14-16,45H,4-5,7-8,34H2,1-2H3,(H,37,39,40)/t14?,15-,16+
InChIKeyVWJDFUJMFPYIEC-MQVJKMGUSA-N
XLogP3.87
TPSA168.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.55
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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 87343670) is 1-[7-amino-3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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(C(O)(C(F)(F)F)C(F)(F)F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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 VWJDFUJMFPYIEC-MQVJKMGUSA-N. The full InChI is InChI=1S/C27H25F6N9O3/c1-11(43)19-20(14-7-15-4-5-16(8-14)41(15)24(44)22-37-12(2)39-40-22)38-23-17(10-36-42(23)21(19)34)13-3-6-18(35-9-13)25(45,26(28,29)30)27(31,32)33/h3,6,9-10,14-16,45H,4-5,7-8,34H2,1-2H3,(H,37,39,40)/t14?,15-,16+.
What are the key properties of 1-[7-amino-3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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 637.55 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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 87343670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).