1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol

C22H25F4N3O2 — CID 67215970

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(NCc1cc2c(C)nccc2[nH]1)C(F)(F)F
InChIInChI=1S/C22H25F4N3O2/c1-13-16-10-15(29-18(16)7-8-27-13)11-28-21(30,22(24,25)26)12-20(2,3)17-9-14(23)5-6-19(17)31-4/h5-10,28-30H,11-12H2,1-4H3
InChIKeyKUODDNJDHQNVFX-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.73
Rot. Bonds7

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol (PubChem CID 67215970) has the molecular formula C22H25F4N3O2 and a molecular weight of 439.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol
PubChem CID67215970
Molecular FormulaC22H25F4N3O2
Molecular Weight439.45 g/mol
Exact Mass439.19
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(NCc1cc2c(C)nccc2[nH]1)C(F)(F)F
InChIInChI=1S/C22H25F4N3O2/c1-13-16-10-15(29-18(16)7-8-27-13)11-28-21(30,22(24,25)26)12-20(2,3)17-9-14(23)5-6-19(17)31-4/h5-10,28-30H,11-12H2,1-4H3
InChIKeyKUODDNJDHQNVFX-UHFFFAOYSA-N
XLogP4.73
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol
CID 67216228
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(5H-pyrrolo[3,2-d]pyrimidin-6-ylmethyl)pentan-2-ol
CID 11384346
1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol
CID 68799283
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-yl)pentan-2-ol
CID 11618165
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol
CID 67216142
2-[(5,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 11774981
5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol
CID 11485401
5-(5-fluoro-2-methoxyphenyl)-2,5-dimethyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hexan-3-ol
CID 11646689
4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-1-pyridin-4-yl-2-(trifluoromethyl)pentan-1-one
CID 67102307
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]pentan-2-ol
CID 66688435
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol (CID 67215970) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(NCc1cc2c(C)nccc2[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol?
The InChIKey is KUODDNJDHQNVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O2/c1-13-16-10-15(29-18(16)7-8-27-13)11-28-21(30,22(24,25)26)12-20(2,3)17-9-14(23)5-6-19(17)31-4/h5-10,28-30H,11-12H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol has a molecular weight of 439.45 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]pentan-2-ol is sourced from PubChem (CID 67215970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).