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

C31H31FN10O2 — CID 67294576

IUPAC[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C5CC5)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5nc(N)n[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C31H31FN10O2/c1-44-24-9-5-16(12-22(24)32)23-8-4-17(13-35-23)21-14-36-42-27(33)25(15-2-3-15)26(37-29(21)42)18-10-19-6-7-20(11-18)41(19)30(43)28-38-31(34)40-39-28/h4-5,8-9,12-15,18-20H,2-3,6-7,10-11,33H2,1H3,(H3,34,38,39,40)/t18?,19-,20+
InChIKeyXAGBOHOEOQVKAS-IHWFROFDSA-N
MW594.66 g/mol
LogP4.32
Rot. Bonds6

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

[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone (PubChem CID 67294576) has the molecular formula C31H31FN10O2 and a molecular weight of 594.66 g/mol. Its IUPAC name is [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone
PubChem CID67294576
Molecular FormulaC31H31FN10O2
Molecular Weight594.66 g/mol
Exact Mass594.26
IUPAC Name[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C5CC5)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5nc(N)n[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C31H31FN10O2/c1-44-24-9-5-16(12-22(24)32)23-8-4-17(13-35-23)21-14-36-42-27(33)25(15-2-3-15)26(37-29(21)42)18-10-19-6-7-20(11-18)41(19)30(43)28-38-31(34)40-39-28/h4-5,8-9,12-15,18-20H,2-3,6-7,10-11,33H2,1H3,(H3,34,38,39,40)/t18?,19-,20+
InChIKeyXAGBOHOEOQVKAS-IHWFROFDSA-N
XLogP4.32
TPSA166.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.66
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone (CID 67294576) is [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone is COc1ccc(-c2ccc(-c3cnn4c(N)c(C5CC5)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5nc(N)n[nH]5)nc34)cn2)cc1F.
What is the InChIKey of [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is XAGBOHOEOQVKAS-IHWFROFDSA-N. The full InChI is InChI=1S/C31H31FN10O2/c1-44-24-9-5-16(12-22(24)32)23-8-4-17(13-35-23)21-14-36-42-27(33)25(15-2-3-15)26(37-29(21)42)18-10-19-6-7-20(11-18)41(19)30(43)28-38-31(34)40-39-28/h4-5,8-9,12-15,18-20H,2-3,6-7,10-11,33H2,1H3,(H3,34,38,39,40)/t18?,19-,20+.
What are the key properties of [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone?
[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 594.66 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 67294576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).