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

C31H30FN9O2 — CID 67294421

IUPAC[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1cc(-c2ccc(-c3cnn4c(N)c(C5CC5)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)ccc1F
InChIInChI=1S/C31H30FN9O2/c1-43-25-12-17(4-8-23(25)32)24-9-5-18(13-34-24)22-14-37-41-28(33)26(16-2-3-16)27(38-30(22)41)19-10-20-6-7-21(11-19)40(20)31(42)29-35-15-36-39-29/h4-5,8-9,12-16,19-21H,2-3,6-7,10-11,33H2,1H3,(H,35,36,39)/t19?,20-,21+
InChIKeyVQJBJXBMXHEBTI-SEJPIABJSA-N
MW579.64 g/mol
LogP4.73
Rot. Bonds6

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

[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 67294421) has the molecular formula C31H30FN9O2 and a molecular weight of 579.64 g/mol. Its IUPAC name is [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID67294421
Molecular FormulaC31H30FN9O2
Molecular Weight579.64 g/mol
Exact Mass579.25
IUPAC Name[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1cc(-c2ccc(-c3cnn4c(N)c(C5CC5)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)ccc1F
InChIInChI=1S/C31H30FN9O2/c1-43-25-12-17(4-8-23(25)32)24-9-5-18(13-34-24)22-14-37-41-28(33)26(16-2-3-16)27(38-30(22)41)19-10-20-6-7-21(11-19)40(20)31(42)29-35-15-36-39-29/h4-5,8-9,12-16,19-21H,2-3,6-7,10-11,33H2,1H3,(H,35,36,39)/t19?,20-,21+
InChIKeyVQJBJXBMXHEBTI-SEJPIABJSA-N
XLogP4.73
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(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-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 67294421) is [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is COc1cc(-c2ccc(-c3cnn4c(N)c(C5CC5)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)ccc1F.
What is the InChIKey of [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is VQJBJXBMXHEBTI-SEJPIABJSA-N. The full InChI is InChI=1S/C31H30FN9O2/c1-43-25-12-17(4-8-23(25)32)24-9-5-18(13-34-24)22-14-37-41-28(33)26(16-2-3-16)27(38-30(22)41)19-10-20-6-7-21(11-19)40(20)31(42)29-35-15-36-39-29/h4-5,8-9,12-16,19-21H,2-3,6-7,10-11,33H2,1H3,(H,35,36,39)/t19?,20-,21+.
What are the key properties of [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 579.64 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[7-amino-6-cyclopropyl-3-[6-(4-fluoro-3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 67294421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).