[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone

C30H30N8O — CID 91130864

IUPAC[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1CCCN1)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C30H30N8O/c39-30(25-5-2-11-32-25)37-20-6-7-21(37)16-19(15-20)26-10-14-33-29-27(22-3-1-4-24-23(22)17-34-35-24)28(36-38(26)29)18-8-12-31-13-9-18/h1,3-4,8-10,12-14,17,19-21,25,32H,2,5-7,11,15-16H2,(H,34,35)/t19?,20?,21?,25-/m1/s1
InChIKeyDUAHBUZUVNXMGX-YFPZQXOMSA-N
MW518.63 g/mol
LogP4.32
Rot. Bonds4

About [3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone

[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 91130864) has the molecular formula C30H30N8O and a molecular weight of 518.63 g/mol. Its IUPAC name is [3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID91130864
Molecular FormulaC30H30N8O
Molecular Weight518.63 g/mol
Exact Mass518.25
IUPAC Name[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1CCCN1)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C30H30N8O/c39-30(25-5-2-11-32-25)37-20-6-7-21(37)16-19(15-20)26-10-14-33-29-27(22-3-1-4-24-23(22)17-34-35-24)28(36-38(26)29)18-8-12-31-13-9-18/h1,3-4,8-10,12-14,17,19-21,25,32H,2,5-7,11,15-16H2,(H,34,35)/t19?,20?,21?,25-/m1/s1
InChIKeyDUAHBUZUVNXMGX-YFPZQXOMSA-N
XLogP4.32
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 91130864) is [3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone is O=C([C@H]1CCCN1)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2.
What is the InChIKey of [3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is DUAHBUZUVNXMGX-YFPZQXOMSA-N. The full InChI is InChI=1S/C30H30N8O/c39-30(25-5-2-11-32-25)37-20-6-7-21(37)16-19(15-20)26-10-14-33-29-27(22-3-1-4-24-23(22)17-34-35-24)28(36-38(26)29)18-8-12-31-13-9-18/h1,3-4,8-10,12-14,17,19-21,25,32H,2,5-7,11,15-16H2,(H,34,35)/t19?,20?,21?,25-/m1/s1.
What are the key properties of [3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 518.63 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 91130864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).