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

C28H34F3N5O3 — CID 178046459

IUPAC1-[4-[2-[2,3-difluoro-6-[7-methoxy-3-(methylaminomethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol
SMILESCNCc1cnn2c(OC)cc(-c3ccc(F)c(F)c3OCCc3c(C(O)C(C)(C)CF)nn(C)c3C)cc12
InChIInChI=1S/C28H34F3N5O3/c1-16-19(25(34-35(16)5)27(37)28(2,3)15-29)9-10-39-26-20(7-8-21(30)24(26)31)17-11-22-18(13-32-4)14-33-36(22)23(12-17)38-6/h7-8,11-12,14,27,32,37H,9-10,13,15H2,1-6H3
InChIKeyNNKNKHMFAIJXLB-UHFFFAOYSA-N
MW545.61 g/mol
LogP4.70
Rot. Bonds11

About 1-[4-[2-[2,3-difluoro-6-[7-methoxy-3-(methylaminomethyl)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-[7-methoxy-3-(methylaminomethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol (PubChem CID 178046459) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is 1-[4-[2-[2,3-difluoro-6-[7-methoxy-3-(methylaminomethyl)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-[7-methoxy-3-(methylaminomethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol
PubChem CID178046459
Molecular FormulaC28H34F3N5O3
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC Name1-[4-[2-[2,3-difluoro-6-[7-methoxy-3-(methylaminomethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol
SMILESCNCc1cnn2c(OC)cc(-c3ccc(F)c(F)c3OCCc3c(C(O)C(C)(C)CF)nn(C)c3C)cc12
InChIInChI=1S/C28H34F3N5O3/c1-16-19(25(34-35(16)5)27(37)28(2,3)15-29)9-10-39-26-20(7-8-21(30)24(26)31)17-11-22-18(13-32-4)14-33-36(22)23(12-17)38-6/h7-8,11-12,14,27,32,37H,9-10,13,15H2,1-6H3
InChIKeyNNKNKHMFAIJXLB-UHFFFAOYSA-N
XLogP4.70
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[2,3-difluoro-6-[7-methoxy-3-(methylaminomethyl)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-[7-methoxy-3-(methylaminomethyl)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-[7-methoxy-3-(methylaminomethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol (CID 178046459) is 1-[4-[2-[2,3-difluoro-6-[7-methoxy-3-(methylaminomethyl)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-[7-methoxy-3-(methylaminomethyl)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-[7-methoxy-3-(methylaminomethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol is CNCc1cnn2c(OC)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-[7-methoxy-3-(methylaminomethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol?
The InChIKey is NNKNKHMFAIJXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-16-19(25(34-35(16)5)27(37)28(2,3)15-29)9-10-39-26-20(7-8-21(30)24(26)31)17-11-22-18(13-32-4)14-33-36(22)23(12-17)38-6/h7-8,11-12,14,27,32,37H,9-10,13,15H2,1-6H3.
What are the key properties of 1-[4-[2-[2,3-difluoro-6-[7-methoxy-3-(methylaminomethyl)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-[7-methoxy-3-(methylaminomethyl)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 545.61 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2,3-difluoro-6-[7-methoxy-3-(methylaminomethyl)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 178046459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).