7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

C29H22F2N8 — CID 90810674

IUPAC7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESFc1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(N2CC3CC2CN3)c1
InChIInChI=1S/C29H22F2N8/c30-17-10-22(31)27(25(11-17)38-15-18-12-19(38)13-34-18)24-6-9-33-29-26(20-2-1-3-23-21(20)14-35-36-23)28(37-39(24)29)16-4-7-32-8-5-16/h1-11,14,18-19,34H,12-13,15H2,(H,35,36)
InChIKeyALVCWZLQPNGGDX-UHFFFAOYSA-N
MW520.55 g/mol
LogP4.83
Rot. Bonds4

About 7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 90810674) has the molecular formula C29H22F2N8 and a molecular weight of 520.55 g/mol. Its IUPAC name is 7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
PubChem CID90810674
Molecular FormulaC29H22F2N8
Molecular Weight520.55 g/mol
Exact Mass520.19
IUPAC Name7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESFc1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(N2CC3CC2CN3)c1
InChIInChI=1S/C29H22F2N8/c30-17-10-22(31)27(25(11-17)38-15-18-12-19(38)13-34-18)24-6-9-33-29-26(20-2-1-3-23-21(20)14-35-36-23)28(37-39(24)29)16-4-7-32-8-5-16/h1-11,14,18-19,34H,12-13,15H2,(H,35,36)
InChIKeyALVCWZLQPNGGDX-UHFFFAOYSA-N
XLogP4.83
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine with MolForge

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7-[2-chloro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
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CID 49836541

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 90810674) is 7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is Fc1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(N2CC3CC2CN3)c1.
What is the InChIKey of 7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is ALVCWZLQPNGGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N8/c30-17-10-22(31)27(25(11-17)38-15-18-12-19(38)13-34-18)24-6-9-33-29-26(20-2-1-3-23-21(20)14-35-36-23)28(37-39(24)29)16-4-7-32-8-5-16/h1-11,14,18-19,34H,12-13,15H2,(H,35,36).
What are the key properties of 7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 520.55 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 90810674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).