1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol

C28H31F6N5O2 — CID 178046616

IUPAC1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol
SMILESCNCc1cnn2c(C(F)(F)F)cc(-c3ccc(F)c(F)c3OCCc3c(C(O)C(C)(C)CF)nn(C)c3C)cc12
InChIInChI=1S/C28H31F6N5O2/c1-15-18(24(37-38(15)5)26(40)27(2,3)14-29)8-9-41-25-19(6-7-20(30)23(25)31)16-10-21-17(12-35-4)13-36-39(21)22(11-16)28(32,33)34/h6-7,10-11,13,26,35,40H,8-9,12,14H2,1-5H3
InChIKeyFSSRRBCLOFWOGF-UHFFFAOYSA-N
MW583.58 g/mol
LogP5.71
Rot. Bonds10

About 1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol

1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol (PubChem CID 178046616) has the molecular formula C28H31F6N5O2 and a molecular weight of 583.58 g/mol. Its IUPAC name is 1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol
PubChem CID178046616
Molecular FormulaC28H31F6N5O2
Molecular Weight583.58 g/mol
Exact Mass583.24
IUPAC Name1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol
SMILESCNCc1cnn2c(C(F)(F)F)cc(-c3ccc(F)c(F)c3OCCc3c(C(O)C(C)(C)CF)nn(C)c3C)cc12
InChIInChI=1S/C28H31F6N5O2/c1-15-18(24(37-38(15)5)26(40)27(2,3)14-29)8-9-41-25-19(6-7-20(30)23(25)31)16-10-21-17(12-35-4)13-36-39(21)22(11-16)28(32,33)34/h6-7,10-11,13,26,35,40H,8-9,12,14H2,1-5H3
InChIKeyFSSRRBCLOFWOGF-UHFFFAOYSA-N
XLogP5.71
TPSA76.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol (CID 178046616) is 1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol is CNCc1cnn2c(C(F)(F)F)cc(-c3ccc(F)c(F)c3OCCc3c(C(O)C(C)(C)CF)nn(C)c3C)cc12.
What is the InChIKey of 1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol?
The InChIKey is FSSRRBCLOFWOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N5O2/c1-15-18(24(37-38(15)5)26(40)27(2,3)14-29)8-9-41-25-19(6-7-20(30)23(25)31)16-10-21-17(12-35-4)13-36-39(21)22(11-16)28(32,33)34/h6-7,10-11,13,26,35,40H,8-9,12,14H2,1-5H3.
What are the key properties of 1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol?
1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol has a molecular weight of 583.58 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 178046616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).