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

C21H18F3N5O2S — CID 130442821

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESNCC(NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)13-3-1-12(2-4-13)17(11-25)29-20(30)31-19-16(7-10-32-19)28-15-6-9-27-18-14(15)5-8-26-18/h1-10,17H,11,25H2,(H,29,30)(H2,26,27,28)
InChIKeyMPOXJIRJJNBKTR-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.18
Rot. Bonds6

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

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 130442821) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID130442821
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESNCC(NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)13-3-1-12(2-4-13)17(11-25)29-20(30)31-19-16(7-10-32-19)28-15-6-9-27-18-14(15)5-8-26-18/h1-10,17H,11,25H2,(H,29,30)(H2,26,27,28)
InChIKeyMPOXJIRJJNBKTR-UHFFFAOYSA-N
XLogP5.18
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.18
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-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate (CID 130442821) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate is NCC(NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is MPOXJIRJJNBKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c22-21(23,24)13-3-1-12(2-4-13)17(11-25)29-20(30)31-19-16(7-10-32-19)28-15-6-9-27-18-14(15)5-8-26-18/h1-10,17H,11,25H2,(H,29,30)(H2,26,27,28).
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 461.47 g/mol, XLogP of 5.18, 6 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-amino-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 130442821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).