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

C22H25F4N3O2 — CID 67215803

IUPAC1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol
SMILESCOc1cc(F)ccc1C(C)(C)CC(O)(CN(C)c1cc2cnccc2[nH]1)C(F)(F)F
InChIInChI=1S/C22H25F4N3O2/c1-20(2,16-6-5-15(23)10-18(16)31-4)12-21(30,22(24,25)26)13-29(3)19-9-14-11-27-8-7-17(14)28-19/h5-11,28,30H,12-13H2,1-4H3
InChIKeyBEHZGYBJZGBEKX-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.81
Rot. Bonds7

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

1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol (PubChem CID 67215803) has the molecular formula C22H25F4N3O2 and a molecular weight of 439.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol
PubChem CID67215803
Molecular FormulaC22H25F4N3O2
Molecular Weight439.45 g/mol
Exact Mass439.19
IUPAC Name1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol
SMILESCOc1cc(F)ccc1C(C)(C)CC(O)(CN(C)c1cc2cnccc2[nH]1)C(F)(F)F
InChIInChI=1S/C22H25F4N3O2/c1-20(2,16-6-5-15(23)10-18(16)31-4)12-21(30,22(24,25)26)13-29(3)19-9-14-11-27-8-7-17(14)28-19/h5-11,28,30H,12-13H2,1-4H3
InChIKeyBEHZGYBJZGBEKX-UHFFFAOYSA-N
XLogP4.81
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
2-cyclopropyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylamino)pentan-2-ol
CID 67215976
(3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol
CID 90654508
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyridin-3-ylmethyl)pentan-2-ol
CID 10150368
5-(5-fluoro-2-methoxyphenyl)-2,5-dimethyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hexan-3-ol
CID 11646689
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
4-fluoro-2-[(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
CID 46937290
(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-pyridin-4-yl-4-(trifluoromethyl)hept-1-en-4-ol
CID 142814297
4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 46939018
1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
CID 68753185
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol (CID 67215803) is 1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol is COc1cc(F)ccc1C(C)(C)CC(O)(CN(C)c1cc2cnccc2[nH]1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol?
The InChIKey is BEHZGYBJZGBEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O2/c1-20(2,16-6-5-15(23)10-18(16)31-4)12-21(30,22(24,25)26)13-29(3)19-9-14-11-27-8-7-17(14)28-19/h5-11,28,30H,12-13H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol?
1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol has a molecular weight of 439.45 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(4-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl(1H-pyrrolo[3,2-c]pyridin-2-yl)amino]methyl]pentan-2-ol is sourced from PubChem (CID 67215803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).