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

C21H19ClFN5O2S — CID 130442801

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate
SMILESO=C(NCCNCc1ccc(F)c(Cl)c1)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C21H19ClFN5O2S/c22-15-11-13(1-2-16(15)23)12-24-8-9-27-21(29)30-20-18(5-10-31-20)28-17-4-7-26-19-14(17)3-6-25-19/h1-7,10-11,24H,8-9,12H2,(H,27,29)(H2,25,26,28)
InChIKeyDNIQPGUTPKMDOI-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.04
Rot. Bonds8

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

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate (PubChem CID 130442801) has the molecular formula C21H19ClFN5O2S and a molecular weight of 459.93 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate
PubChem CID130442801
Molecular FormulaC21H19ClFN5O2S
Molecular Weight459.93 g/mol
Exact Mass459.09
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate
SMILESO=C(NCCNCc1ccc(F)c(Cl)c1)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C21H19ClFN5O2S/c22-15-11-13(1-2-16(15)23)12-24-8-9-27-21(29)30-20-18(5-10-31-20)28-17-4-7-26-19-14(17)3-6-25-19/h1-7,10-11,24H,8-9,12H2,(H,27,29)(H2,25,26,28)
InChIKeyDNIQPGUTPKMDOI-UHFFFAOYSA-N
XLogP5.04
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.04
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-[(3-chloro-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

Related Compounds

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate
CID 130442873
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate
CID 130442828
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate
CID 130442888
N-benzyl-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 130459068
2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carbaldehyde
CID 89118347
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 62537294
N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 50923592
N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane
CID 144872416
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluoropyridine-4-carboxamide
CID 62537287
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
1-(3-chloro-4-fluorophenyl)-N-[(2-methoxy-4-pyridinyl)methyl]methanamine
CID 81145864
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918

Frequently Asked Questions

What is the IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate (CID 130442801) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-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-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate is O=C(NCCNCc1ccc(F)c(Cl)c1)Oc1sccc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate?
The InChIKey is DNIQPGUTPKMDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2S/c22-15-11-13(1-2-16(15)23)12-24-8-9-27-21(29)30-20-18(5-10-31-20)28-17-4-7-26-19-14(17)3-6-25-19/h1-7,10-11,24H,8-9,12H2,(H,27,29)(H2,25,26,28).
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate has a molecular weight of 459.93 g/mol, XLogP of 5.04, 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-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 130442801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).