4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol

C23H29F4N5O2 — CID 171837916

IUPAC4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol
SMILESCc1cc(N[C@@H]2CCCN(CCN3CC(O)C(F)C3)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C23H29F4N5O2/c1-14-9-21(29-30-22(14)17-5-4-15(10-19(17)33)23(25,26)27)28-16-3-2-6-31(11-16)7-8-32-12-18(24)20(34)13-32/h4-5,9-10,16,18,20,33-34H,2-3,6-8,11-13H2,1H3,(H,28,29)/t16-,18?,20?/m1/s1
InChIKeyXCHXIFFOGYFXGK-PPDQVPDSSA-N
MW483.51 g/mol
LogP3.07
Rot. Bonds6

About 4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol

4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol (PubChem CID 171837916) has the molecular formula C23H29F4N5O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol
PubChem CID171837916
Molecular FormulaC23H29F4N5O2
Molecular Weight483.51 g/mol
Exact Mass483.23
IUPAC Name4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol
SMILESCc1cc(N[C@@H]2CCCN(CCN3CC(O)C(F)C3)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C23H29F4N5O2/c1-14-9-21(29-30-22(14)17-5-4-15(10-19(17)33)23(25,26)27)28-16-3-2-6-31(11-16)7-8-32-12-18(24)20(34)13-32/h4-5,9-10,16,18,20,33-34H,2-3,6-8,11-13H2,1H3,(H,28,29)/t16-,18?,20?/m1/s1
InChIKeyXCHXIFFOGYFXGK-PPDQVPDSSA-N
XLogP3.07
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol?
The IUPAC name of 4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol (CID 171837916) is 4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol?
The canonical SMILES for 4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol is Cc1cc(N[C@@H]2CCCN(CCN3CC(O)C(F)C3)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol?
The InChIKey is XCHXIFFOGYFXGK-PPDQVPDSSA-N. The full InChI is InChI=1S/C23H29F4N5O2/c1-14-9-21(29-30-22(14)17-5-4-15(10-19(17)33)23(25,26)27)28-16-3-2-6-31(11-16)7-8-32-12-18(24)20(34)13-32/h4-5,9-10,16,18,20,33-34H,2-3,6-8,11-13H2,1H3,(H,28,29)/t16-,18?,20?/m1/s1.
What are the key properties of 4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol?
4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol has a molecular weight of 483.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 171837916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).