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

C21H20FN5O2S — CID 130442845

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate
SMILESCNCC(NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1cccc(F)c1
InChIInChI=1S/C21H20FN5O2S/c1-23-12-18(13-3-2-4-14(22)11-13)27-21(28)29-20-17(7-10-30-20)26-16-6-9-25-19-15(16)5-8-24-19/h2-11,18,23H,12H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyBFXMNSRQGDTQSM-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.56
Rot. Bonds7

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

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate (PubChem CID 130442845) 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-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate
PubChem CID130442845
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-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate
SMILESCNCC(NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1cccc(F)c1
InChIInChI=1S/C21H20FN5O2S/c1-23-12-18(13-3-2-4-14(22)11-13)27-21(28)29-20-17(7-10-30-20)26-16-6-9-25-19-15(16)5-8-24-19/h2-11,18,23H,12H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyBFXMNSRQGDTQSM-UHFFFAOYSA-N
XLogP4.56
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate (CID 130442845) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate is CNCC(NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1cccc(F)c1.
What is the InChIKey of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate?
The InChIKey is BFXMNSRQGDTQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-23-12-18(13-3-2-4-14(22)11-13)27-21(28)29-20-17(7-10-30-20)26-16-6-9-25-19-15(16)5-8-24-19/h2-11,18,23H,12H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate has a molecular weight of 425.49 g/mol, XLogP of 4.56, 7 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-[1-(3-fluorophenyl)-2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 130442845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).