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

C21H14ClF3N4O — CID 59593352

IUPAC[6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1ccc(NCc2ccc(Cl)cc2)nc1C(F)(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C21H14ClF3N4O/c22-13-5-3-12(4-6-13)10-27-17-8-7-15(19(29-17)21(23,24)25)18(30)16-11-28-20-14(16)2-1-9-26-20/h1-9,11H,10H2,(H,26,28)(H,27,29)
InChIKeyKDQBAAWQAOFJIB-UHFFFAOYSA-N
MW430.82 g/mol
LogP5.47
Rot. Bonds5

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

[6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 59593352) has the molecular formula C21H14ClF3N4O and a molecular weight of 430.82 g/mol. Its IUPAC name is [6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID59593352
Molecular FormulaC21H14ClF3N4O
Molecular Weight430.82 g/mol
Exact Mass430.08
IUPAC Name[6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1ccc(NCc2ccc(Cl)cc2)nc1C(F)(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C21H14ClF3N4O/c22-13-5-3-12(4-6-13)10-27-17-8-7-15(19(29-17)21(23,24)25)18(30)16-11-28-20-14(16)2-1-9-26-20/h1-9,11H,10H2,(H,26,28)(H,27,29)
InChIKeyKDQBAAWQAOFJIB-UHFFFAOYSA-N
XLogP5.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.82
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 59593352) is [6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1ccc(NCc2ccc(Cl)cc2)nc1C(F)(F)F)c1c[nH]c2ncccc12.
What is the InChIKey of [6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is KDQBAAWQAOFJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O/c22-13-5-3-12(4-6-13)10-27-17-8-7-15(19(29-17)21(23,24)25)18(30)16-11-28-20-14(16)2-1-9-26-20/h1-9,11H,10H2,(H,26,28)(H,27,29).
What are the key properties of [6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 430.82 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 59593352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).