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

C21H14F3N3O3S — CID 58338445

IUPAC1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)14-4-7-16(8-5-14)31(29,30)12-15-6-3-13(10-26-15)19(28)18-11-27-20-17(18)2-1-9-25-20/h1-11H,12H2,(H,25,27)
InChIKeyUHHNXRFWSJVVOO-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.18
Rot. Bonds5

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

1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone (PubChem CID 58338445) has the molecular formula C21H14F3N3O3S and a molecular weight of 445.42 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone
PubChem CID58338445
Molecular FormulaC21H14F3N3O3S
Molecular Weight445.42 g/mol
Exact Mass445.07
IUPAC Name1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)14-4-7-16(8-5-14)31(29,30)12-15-6-3-13(10-26-15)19(28)18-11-27-20-17(18)2-1-9-25-20/h1-11H,12H2,(H,25,27)
InChIKeyUHHNXRFWSJVVOO-UHFFFAOYSA-N
XLogP4.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methanone
CID 11632642
(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
[6-[(3-phenylmethoxyphenyl)methyl]-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58086392
1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone
CID 63187542
1-[3-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 70317966
3-[(6-bromo-3-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridine;2-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]ethanone;4-(trifluoromethyl)benzamide
CID 159400183
(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 18400612
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58087547
(2-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506825

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone (CID 58338445) is 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone is O=C(c1ccc(CS(=O)(=O)c2ccc(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]sulfonylmethyl]-3-pyridinyl]methanone?
The InChIKey is UHHNXRFWSJVVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3S/c22-21(23,24)14-4-7-16(8-5-14)31(29,30)12-15-6-3-13(10-26-15)19(28)18-11-27-20-17(18)2-1-9-25-20/h1-11H,12H2,(H,25,27).
What are the key properties of 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone?
1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone has a molecular weight of 445.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridin-3-yl-[6-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]methanone is sourced from PubChem (CID 58338445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).