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

C21H20FN5O2S — CID 130442811

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate
SMILESO=C(NCCNCc1ccc(F)cc1)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C21H20FN5O2S/c22-15-3-1-14(2-4-15)13-23-10-11-26-21(28)29-20-18(7-12-30-20)27-17-6-9-25-19-16(17)5-8-24-19/h1-9,12,23H,10-11,13H2,(H,26,28)(H2,24,25,27)
InChIKeyJIIIGYYPBAQRTH-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.39
Rot. Bonds8

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

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate (PubChem CID 130442811) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate
PubChem CID130442811
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate
SMILESO=C(NCCNCc1ccc(F)cc1)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C21H20FN5O2S/c22-15-3-1-14(2-4-15)13-23-10-11-26-21(28)29-20-18(7-12-30-20)27-17-6-9-25-19-16(17)5-8-24-19/h1-9,12,23H,10-11,13H2,(H,26,28)(H2,24,25,27)
InChIKeyJIIIGYYPBAQRTH-UHFFFAOYSA-N
XLogP4.39
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate (CID 130442811) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate is O=C(NCCNCc1ccc(F)cc1)Oc1sccc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate?
The InChIKey is JIIIGYYPBAQRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c22-15-3-1-14(2-4-15)13-23-10-11-26-21(28)29-20-18(7-12-30-20)27-17-6-9-25-19-16(17)5-8-24-19/h1-9,12,23H,10-11,13H2,(H,26,28)(H2,24,25,27).
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate has a molecular weight of 425.49 g/mol, XLogP of 4.39, 8 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)thiophen-2-yl] N-[2-[(4-fluorophenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 130442811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).