1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone

C21H15F3N4O — CID 11632642

IUPAC1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCc2ccc(C(F)(F)F)cc2)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)15-6-3-13(4-7-15)10-26-18-8-5-14(11-27-18)19(29)17-12-28-20-16(17)2-1-9-25-20/h1-9,11-12H,10H2,(H,25,28)(H,26,27)
InChIKeySDCNCMMJSOXIRT-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.82
Rot. Bonds5

About 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone

1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone (PubChem CID 11632642) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone
PubChem CID11632642
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone
SMILESO=C(c1ccc(NCc2ccc(C(F)(F)F)cc2)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)15-6-3-13(4-7-15)10-26-18-8-5-14(11-27-18)19(29)17-12-28-20-16(17)2-1-9-25-20/h1-9,11-12H,10H2,(H,25,28)(H,26,27)
InChIKeySDCNCMMJSOXIRT-UHFFFAOYSA-N
XLogP4.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]methanone
CID 58086900
[6-(benzylamino)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(6-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;phenylmethanamine
CID 158789466
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone
CID 58338445
(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339406
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
N-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113012936
6-[(4-methylphenyl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109156003
5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 24955367
1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone
CID 63187542
5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
CID 67201045
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 43161303

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone (CID 11632642) is 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone is O=C(c1ccc(NCc2ccc(C(F)(F)F)cc2)nc1)c1c[nH]c2ncccc12.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone?
The InChIKey is SDCNCMMJSOXIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c22-21(23,24)15-6-3-13(4-7-15)10-26-18-8-5-14(11-27-18)19(29)17-12-28-20-16(17)2-1-9-25-20/h1-9,11-12H,10H2,(H,25,28)(H,26,27).
What are the key properties of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone?
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone has a molecular weight of 396.37 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone is sourced from PubChem (CID 11632642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).