ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H25F2N5O2 — CID 45486203

IUPACethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(F)c(F)c4)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C27H25F2N5O2/c1-2-36-27(35)33-19-4-5-20(33)14-18(13-19)23-9-12-31-26-24(17-3-6-21(28)22(29)15-17)25(32-34(23)26)16-7-10-30-11-8-16/h3,6-12,15,18-20H,2,4-5,13-14H2,1H3
InChIKeyWHZGHOVYVOYEFN-UHFFFAOYSA-N
MW489.53 g/mol
LogP5.60
Rot. Bonds4

About ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 45486203) has the molecular formula C27H25F2N5O2 and a molecular weight of 489.53 g/mol. Its IUPAC name is ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID45486203
Molecular FormulaC27H25F2N5O2
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Nameethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(F)c(F)c4)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C27H25F2N5O2/c1-2-36-27(35)33-19-4-5-20(33)14-18(13-19)23-9-12-31-26-24(17-3-6-21(28)22(29)15-17)25(32-34(23)26)16-7-10-30-11-8-16/h3,6-12,15,18-20H,2,4-5,13-14H2,1H3
InChIKeyWHZGHOVYVOYEFN-UHFFFAOYSA-N
XLogP5.60
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 45486203) is ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(F)c(F)c4)c(-c4ccncc4)nn13)C2.
What is the InChIKey of ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WHZGHOVYVOYEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O2/c1-2-36-27(35)33-19-4-5-20(33)14-18(13-19)23-9-12-31-26-24(17-3-6-21(28)22(29)15-17)25(32-34(23)26)16-7-10-30-11-8-16/h3,6-12,15,18-20H,2,4-5,13-14H2,1H3.
What are the key properties of ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 489.53 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3,4-difluorophenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 45486203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).