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

C22H20F3N5O3S — CID 130442803

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate
SMILESO=C(NCCNCc1ccccc1OC(F)(F)F)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)33-18-4-2-1-3-14(18)13-26-10-11-29-21(31)32-20-17(7-12-34-20)30-16-6-9-28-19-15(16)5-8-27-19/h1-9,12,26H,10-11,13H2,(H,29,31)(H2,27,28,30)
InChIKeyBAMLOYFZSRIKKQ-UHFFFAOYSA-N
MW491.50 g/mol
LogP5.14
Rot. Bonds9

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

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate (PubChem CID 130442803) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate
PubChem CID130442803
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate
SMILESO=C(NCCNCc1ccccc1OC(F)(F)F)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)33-18-4-2-1-3-14(18)13-26-10-11-29-21(31)32-20-17(7-12-34-20)30-16-6-9-28-19-15(16)5-8-27-19/h1-9,12,26H,10-11,13H2,(H,29,31)(H2,27,28,30)
InChIKeyBAMLOYFZSRIKKQ-UHFFFAOYSA-N
XLogP5.14
TPSA100.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate (CID 130442803) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate is O=C(NCCNCc1ccccc1OC(F)(F)F)Oc1sccc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate?
The InChIKey is BAMLOYFZSRIKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c23-22(24,25)33-18-4-2-1-3-14(18)13-26-10-11-29-21(31)32-20-17(7-12-34-20)30-16-6-9-28-19-15(16)5-8-27-19/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)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate has a molecular weight of 491.50 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]carbamate is sourced from PubChem (CID 130442803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).