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

C21H22F5N3O2 — CID 67216228

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(NCc1cc2ccnc(F)c2[nH]1)C(F)(F)F
InChIInChI=1S/C21H22F5N3O2/c1-19(2,15-9-13(22)4-5-16(15)31-3)11-20(30,21(24,25)26)28-10-14-8-12-6-7-27-18(23)17(12)29-14/h4-9,28-30H,10-11H2,1-3H3
InChIKeyYJCLLTVDUQDHDR-UHFFFAOYSA-N
MW443.42 g/mol
LogP4.56
Rot. Bonds7

About 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

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 (PubChem CID 67216228) has the molecular formula C21H22F5N3O2 and a molecular weight of 443.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol
PubChem CID67216228
Molecular FormulaC21H22F5N3O2
Molecular Weight443.42 g/mol
Exact Mass443.16
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(NCc1cc2ccnc(F)c2[nH]1)C(F)(F)F
InChIInChI=1S/C21H22F5N3O2/c1-19(2,15-9-13(22)4-5-16(15)31-3)11-20(30,21(24,25)26)28-10-14-8-12-6-7-27-18(23)17(12)29-14/h4-9,28-30H,10-11H2,1-3H3
InChIKeyYJCLLTVDUQDHDR-UHFFFAOYSA-N
XLogP4.56
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
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
2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile
CID 22398506
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
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
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
1,1,5-trifluoro-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol
CID 68804008
5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol
CID 11485401
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(F)cc1C(C)(C)CC(O)(NCc1cc2ccnc(F)c2[nH]1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YJCLLTVDUQDHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N3O2/c1-19(2,15-9-13(22)4-5-16(15)31-3)11-20(30,21(24,25)26)28-10-14-8-12-6-7-27-18(23)17(12)29-14/h4-9,28-30H,10-11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 443.42 g/mol, XLogP of 4.56, 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)-2-[(7-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-4-methylpentan-2-ol is sourced from PubChem (CID 67216228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).