(3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol

C18H13F5N4O2 — CID 171104152

IUPAC(3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N2C[C@H](O)C(F)(F)C2)c2ncccc12
InChIInChI=1S/C18H13F5N4O2/c19-17(20)8-27(7-13(17)29)16-15-11(2-1-5-24-15)14(25-26-16)10-4-3-9(6-12(10)28)18(21,22)23/h1-6,13,28-29H,7-8H2/t13-/m0/s1
InChIKeyHMZGORRBSDJGIV-ZDUSSCGKSA-N
MW412.32 g/mol
LogP3.23
Rot. Bonds2

About (3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol

(3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol (PubChem CID 171104152) has the molecular formula C18H13F5N4O2 and a molecular weight of 412.32 g/mol. Its IUPAC name is (3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol
PubChem CID171104152
Molecular FormulaC18H13F5N4O2
Molecular Weight412.32 g/mol
Exact Mass412.10
IUPAC Name(3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N2C[C@H](O)C(F)(F)C2)c2ncccc12
InChIInChI=1S/C18H13F5N4O2/c19-17(20)8-27(7-13(17)29)16-15-11(2-1-5-24-15)14(25-26-16)10-4-3-9(6-12(10)28)18(21,22)23/h1-6,13,28-29H,7-8H2/t13-/m0/s1
InChIKeyHMZGORRBSDJGIV-ZDUSSCGKSA-N
XLogP3.23
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol
CID 171104141
3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol
CID 171104178
2-[8-[(5S)-1-oxa-7-azaspiro[4.4]nonan-7-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
CID 171104216
2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
CID 174225654
4-[5-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-2,6-dimethylmorpholine
CID 174225660
(3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol
CID 171104190
2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171104169
2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171104130
2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171104180
2-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-8-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 174315304
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 167292905

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol (CID 171104152) is (3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N2C[C@H](O)C(F)(F)C2)c2ncccc12.
What is the InChIKey of (3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol?
The InChIKey is HMZGORRBSDJGIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H13F5N4O2/c19-17(20)8-27(7-13(17)29)16-15-11(2-1-5-24-15)14(25-26-16)10-4-3-9(6-12(10)28)18(21,22)23/h1-6,13,28-29H,7-8H2/t13-/m0/s1.
What are the key properties of (3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol?
(3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol has a molecular weight of 412.32 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol is sourced from PubChem (CID 171104152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).