2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine

C22H25F3N2 — CID 154659438

IUPAC2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine
SMILESCc1cccc(C(C)(C)CC(C)(Cc2cc3ccncc3[nH]2)C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2/c1-15-6-5-7-17(10-15)20(2,3)14-21(4,22(23,24)25)12-18-11-16-8-9-26-13-19(16)27-18/h5-11,13,27H,12,14H2,1-4H3
InChIKeyXWVWRAPCRFQQCW-UHFFFAOYSA-N
MW374.45 g/mol
LogP6.35
Rot. Bonds5

About 2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine

2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine (PubChem CID 154659438) has the molecular formula C22H25F3N2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine
PubChem CID154659438
Molecular FormulaC22H25F3N2
Molecular Weight374.45 g/mol
Exact Mass374.20
IUPAC Name2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine
SMILESCc1cccc(C(C)(C)CC(C)(Cc2cc3ccncc3[nH]2)C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2/c1-15-6-5-7-17(10-15)20(2,3)14-21(4,22(23,24)25)12-18-11-16-8-9-26-13-19(16)27-18/h5-11,13,27H,12,14H2,1-4H3
InChIKeyXWVWRAPCRFQQCW-UHFFFAOYSA-N
XLogP6.35
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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
1,1,1-trifluoro-4-methyl-4-(5-methyl-2,3-dihydro-1-benzofuran-7-yl)-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 11177563
2-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-yl)pentan-2-ol
CID 154454234
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
4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol
CID 161388494
1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
CID 68753185
5-(5-fluoro-2-methoxyphenyl)-2,5-dimethyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hexan-3-ol
CID 11646689
(3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol
CID 90654508
5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol
CID 11485401
(5E,7E)-7-chloro-5-ethenyl-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)nona-5,7-dien-2-ol
CID 143024743
carbanide;2,2-dimethylbutane;3-(2-methylbutan-2-yl)pyridine;4-(2-methylbutan-2-yl)pyridine;1-methyl-3-(2-methylbutan-2-yl)benzene;1-methyl-4-(2-methylbutan-2-yl)benzene;tetrakis(yttrium)
CID 157209110
2-(3-methylphenyl)-1-pyridin-3-ylpropan-2-ol
CID 104735632

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine?
The IUPAC name of 2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine (CID 154659438) is 2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for 2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine is Cc1cccc(C(C)(C)CC(C)(Cc2cc3ccncc3[nH]2)C(F)(F)F)c1.
What is the InChIKey of 2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine?
The InChIKey is XWVWRAPCRFQQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2/c1-15-6-5-7-17(10-15)20(2,3)14-21(4,22(23,24)25)12-18-11-16-8-9-26-13-19(16)27-18/h5-11,13,27H,12,14H2,1-4H3.
What are the key properties of 2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine?
2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine has a molecular weight of 374.45 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dimethyl-4-(3-methylphenyl)-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 154659438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).