3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide

C22H20F3N5O2S — CID 86673151

IUPAC3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCNCc1ccccc1OC(F)(F)F)c1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C22H20F3N5O2S/c23-22(24,25)32-18-4-2-1-3-14(18)13-26-10-11-29-21(31)19-17(7-12-33-19)30-16-6-9-28-20-15(16)5-8-27-20/h1-9,12,26H,10-11,13H2,(H,29,31)(H2,27,28,30)
InChIKeyJZVVSDNZXPYACP-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.79
Rot. Bonds9

About 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide

3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide (PubChem CID 86673151) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide
PubChem CID86673151
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCNCc1ccccc1OC(F)(F)F)c1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C22H20F3N5O2S/c23-22(24,25)32-18-4-2-1-3-14(18)13-26-10-11-29-21(31)19-17(7-12-33-19)30-16-6-9-28-20-15(16)5-8-27-20/h1-9,12,26H,10-11,13H2,(H,29,31)(H2,27,28,30)
InChIKeyJZVVSDNZXPYACP-UHFFFAOYSA-N
XLogP4.79
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide?
The IUPAC name of 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide (CID 86673151) is 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide is O=C(NCCNCc1ccccc1OC(F)(F)F)c1sccc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide?
The InChIKey is JZVVSDNZXPYACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c23-22(24,25)32-18-4-2-1-3-14(18)13-26-10-11-29-21(31)19-17(7-12-33-19)30-16-6-9-28-20-15(16)5-8-27-20/h1-9,12,26H,10-11,13H2,(H,29,31)(H2,27,28,30).
What are the key properties of 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide?
3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 4.79, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 86673151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).