2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone

C24H23F4N3O3 — CID 11959340

IUPAC2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCOc1nc2[nH]cc(C(=O)C(F)(F)F)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C24H23F4N3O3/c1-13-9-15(10-14-3-5-16(25)6-4-14)7-8-31(13)23(33)18-11-17-19(20(32)24(26,27)28)12-29-21(17)30-22(18)34-2/h3-6,11-13,15H,7-10H2,1-2H3,(H,29,30)/t13-,15?/m1/s1
InChIKeyQKOWBOLVQHFQCT-AFYYWNPRSA-N
MW477.46 g/mol
LogP4.94
Rot. Bonds5

About 2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone

2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone (PubChem CID 11959340) has the molecular formula C24H23F4N3O3 and a molecular weight of 477.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone
PubChem CID11959340
Molecular FormulaC24H23F4N3O3
Molecular Weight477.46 g/mol
Exact Mass477.17
IUPAC Name2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCOc1nc2[nH]cc(C(=O)C(F)(F)F)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C24H23F4N3O3/c1-13-9-15(10-14-3-5-16(25)6-4-14)7-8-31(13)23(33)18-11-17-19(20(32)24(26,27)28)12-29-21(17)30-22(18)34-2/h3-6,11-13,15H,7-10H2,1-2H3,(H,29,30)/t13-,15?/m1/s1
InChIKeyQKOWBOLVQHFQCT-AFYYWNPRSA-N
XLogP4.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone with MolForge

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Related Compounds

Bms-378806
CID 5495818
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-, (2S)-
CID 5495819
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]-methylene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 89463752
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-
CID 5495820
1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione
CID 16758225
3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 23625310
4-[[(3S,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162650738
2-(5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10027534
2-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 25030803
(3-(2,4-difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 44426971
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 68083605

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone (CID 11959340) is 2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone is COc1nc2[nH]cc(C(=O)C(F)(F)F)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The InChIKey is QKOWBOLVQHFQCT-AFYYWNPRSA-N. The full InChI is InChI=1S/C24H23F4N3O3/c1-13-9-15(10-14-3-5-16(25)6-4-14)7-8-31(13)23(33)18-11-17-19(20(32)24(26,27)28)12-29-21(17)30-22(18)34-2/h3-6,11-13,15H,7-10H2,1-2H3,(H,29,30)/t13-,15?/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone?
2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone has a molecular weight of 477.46 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 11959340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).