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

C20H18FN5O2S — CID 130442825

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate
SMILESNC[C@@H](NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1cccc(F)c1
InChIInChI=1S/C20H18FN5O2S/c21-13-3-1-2-12(10-13)17(11-22)26-20(27)28-19-16(6-9-29-19)25-15-5-8-24-18-14(15)4-7-23-18/h1-10,17H,11,22H2,(H,26,27)(H2,23,24,25)/t17-/m1/s1
InChIKeyKHOFYJXSUMMCRT-QGZVFWFLSA-N
MW411.46 g/mol
LogP4.30
Rot. Bonds6

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

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate (PubChem CID 130442825) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate
PubChem CID130442825
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate
SMILESNC[C@@H](NC(=O)Oc1sccc1Nc1ccnc2[nH]ccc12)c1cccc(F)c1
InChIInChI=1S/C20H18FN5O2S/c21-13-3-1-2-12(10-13)17(11-22)26-20(27)28-19-16(6-9-29-19)25-15-5-8-24-18-14(15)4-7-23-18/h1-10,17H,11,22H2,(H,26,27)(H2,23,24,25)/t17-/m1/s1
InChIKeyKHOFYJXSUMMCRT-QGZVFWFLSA-N
XLogP4.30
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.30
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-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate (CID 130442825) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate is NC[C@@H](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-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate?
The InChIKey is KHOFYJXSUMMCRT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c21-13-3-1-2-12(10-13)17(11-22)26-20(27)28-19-16(6-9-29-19)25-15-5-8-24-18-14(15)4-7-23-18/h1-10,17H,11,22H2,(H,26,27)(H2,23,24,25)/t17-/m1/s1.
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 4.30, 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-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 130442825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).