2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol

C21H21F5N4O3 — CID 169211545

IUPAC2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(NC3(CCO)CCOCC3)cc21
InChIInChI=1S/C21H21F5N4O3/c1-30-14-9-15(28-20(2-5-31)3-6-33-7-4-20)27-10-12(14)18(29-30)11-8-13(21(24,25)26)17(23)19(32)16(11)22/h8-10,31-32H,2-7H2,1H3,(H,27,28)
InChIKeyUXGXFKHYLCCGOA-UHFFFAOYSA-N
MW472.41 g/mol
LogP3.98
Rot. Bonds5

About 2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol

2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 169211545) has the molecular formula C21H21F5N4O3 and a molecular weight of 472.41 g/mol. Its IUPAC name is 2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID169211545
Molecular FormulaC21H21F5N4O3
Molecular Weight472.41 g/mol
Exact Mass472.15
IUPAC Name2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(NC3(CCO)CCOCC3)cc21
InChIInChI=1S/C21H21F5N4O3/c1-30-14-9-15(28-20(2-5-31)3-6-33-7-4-20)27-10-12(14)18(29-30)11-8-13(21(24,25)26)17(23)19(32)16(11)22/h8-10,31-32H,2-7H2,1H3,(H,27,28)
InChIKeyUXGXFKHYLCCGOA-UHFFFAOYSA-N
XLogP3.98
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol (CID 169211545) is 2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol is Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(NC3(CCO)CCOCC3)cc21.
What is the InChIKey of 2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is UXGXFKHYLCCGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O3/c1-30-14-9-15(28-20(2-5-31)3-6-33-7-4-20)27-10-12(14)18(29-30)11-8-13(21(24,25)26)17(23)19(32)16(11)22/h8-10,31-32H,2-7H2,1H3,(H,27,28).
What are the key properties of 2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 472.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[6-[[4-(2-hydroxyethyl)oxan-4-yl]amino]-1-methylpyrazolo[4,3-c]pyridin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 169211545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).