3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine

C26H29FN6O3S — CID 138715625

IUPAC3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnn(C3CS(=O)(=O)C3)c1)nn2C1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C26H29FN6O3S/c1-2-28-25-11-23-21(13-29-25)26(17-12-30-32(14-17)19-15-37(34,35)16-19)31-33(23)18-7-9-20(10-8-18)36-24-6-4-3-5-22(24)27/h3-6,11-14,18-20H,2,7-10,15-16H2,1H3,(H,28,29)
InChIKeyOXPGZCVSAIOZMO-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.40
Rot. Bonds7

About 3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine

3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715625) has the molecular formula C26H29FN6O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound Name3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715625
Molecular FormulaC26H29FN6O3S
Molecular Weight524.62 g/mol
Exact Mass524.20
IUPAC Name3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnn(C3CS(=O)(=O)C3)c1)nn2C1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C26H29FN6O3S/c1-2-28-25-11-23-21(13-29-25)26(17-12-30-32(14-17)19-15-37(34,35)16-19)31-33(23)18-7-9-20(10-8-18)36-24-6-4-3-5-22(24)27/h3-6,11-14,18-20H,2,7-10,15-16H2,1H3,(H,28,29)
InChIKeyOXPGZCVSAIOZMO-UHFFFAOYSA-N
XLogP4.40
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine with MolForge

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Related Compounds

N-{1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl}-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329493
Trans-4-[(4-{4-[3-(Methylsulfonyl)propoxy]-1h-Indazol-1-Yl}pyrimidin-2-Yl)amino]cyclohexanol
CID 59743327
1-(4-methoxyphenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 25093249
4-[[4-[4-(2-Methylsulfonylethoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 59743400
N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 68290829
2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]-5-[2-(methylsulfonyl)ethoxy]-N-(pyridin-4-yl)pyrimidin-4-amine
CID 71554403
2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]-5-[2-(methylsulfinyl)ethoxy]-N-(pyridin-4-yl)pyrimidin-4-amine
CID 71554404
US11247990, Example 348
CID 138682693
US11247990, Example 235
CID 138682701
US11247990, Example 307
CID 138682712
US11247990, Example 315
CID 138682717
US11247990, Example 403
CID 138682732

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of 3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715625) is 3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for 3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for 3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(-c1cnn(C3CS(=O)(=O)C3)c1)nn2C1CCC(Oc2ccccc2F)CC1.
What is the InChIKey of 3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is OXPGZCVSAIOZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3S/c1-2-28-25-11-23-21(13-29-25)26(17-12-30-32(14-17)19-15-37(34,35)16-19)31-33(23)18-7-9-20(10-8-18)36-24-6-4-3-5-22(24)27/h3-6,11-14,18-20H,2,7-10,15-16H2,1H3,(H,28,29).
What are the key properties of 3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 524.62 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-N-ethyl-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).