(3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone

C21H20F3N3O2 — CID 92599410

IUPAC(3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)c1
InChIInChI=1S/C21H20F3N3O2/c1-29-15-6-2-4-13(10-15)20(28)27-9-3-5-14(12-27)17-11-18-16(25-17)7-8-19(26-18)21(22,23)24/h2,4,6-8,10-11,14,25H,3,5,9,12H2,1H3/t14-/m1/s1
InChIKeyYWUVOKDDPWZYJE-CQSZACIVSA-N
MW403.40 g/mol
LogP4.61
Rot. Bonds3

About (3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone

(3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone (PubChem CID 92599410) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is (3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
PubChem CID92599410
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name(3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC[C@@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)c1
InChIInChI=1S/C21H20F3N3O2/c1-29-15-6-2-4-13(10-15)20(28)27-9-3-5-14(12-27)17-11-18-16(25-17)7-8-19(26-18)21(22,23)24/h2,4,6-8,10-11,14,25H,3,5,9,12H2,1H3/t14-/m1/s1
InChIKeyYWUVOKDDPWZYJE-CQSZACIVSA-N
XLogP4.61
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 110236382
[4-(methoxymethyl)phenyl]-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92611482
[4-(ethoxymethyl)phenyl]-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 110236430
(6-methyl-1H-indol-2-yl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92560376
1,4,6-trimethyl-3-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidine-1-carbonyl]pyridin-2-one
CID 92602607
2-[1-(3-methoxybenzoyl)piperidin-3-yl]-6-methyl-1H-pyridin-4-one
CID 110225032
(5-ethyl-3-methyl-1,2-oxazol-4-yl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92588234
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92588311
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 92597415
2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 95850242
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 92571014

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone (CID 92599410) is (3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone is COc1cccc(C(=O)N2CCC[C@@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)c1.
What is the InChIKey of (3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone?
The InChIKey is YWUVOKDDPWZYJE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-29-15-6-2-4-13(10-15)20(28)27-9-3-5-14(12-27)17-11-18-16(25-17)7-8-19(26-18)21(22,23)24/h2,4,6-8,10-11,14,25H,3,5,9,12H2,1H3/t14-/m1/s1.
What are the key properties of (3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone?
(3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone has a molecular weight of 403.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92599410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).