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

C22H19ClF3N5O2S — CID 130442883

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate
SMILESO=C(NCCNCc1ccc(Cl)c(C(F)(F)F)c1)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C22H19ClF3N5O2S/c23-16-2-1-13(11-15(16)22(24,25)26)12-27-8-9-30-21(32)33-20-18(5-10-34-20)31-17-4-7-29-19-14(17)3-6-28-19/h1-7,10-11,27H,8-9,12H2,(H,30,32)(H2,28,29,31)
InChIKeyUUGOMVUFPPUULT-UHFFFAOYSA-N
MW509.94 g/mol
LogP5.92
Rot. Bonds8

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

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate (PubChem CID 130442883) has the molecular formula C22H19ClF3N5O2S and a molecular weight of 509.94 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate
PubChem CID130442883
Molecular FormulaC22H19ClF3N5O2S
Molecular Weight509.94 g/mol
Exact Mass509.09
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate
SMILESO=C(NCCNCc1ccc(Cl)c(C(F)(F)F)c1)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C22H19ClF3N5O2S/c23-16-2-1-13(11-15(16)22(24,25)26)12-27-8-9-30-21(32)33-20-18(5-10-34-20)31-17-4-7-29-19-14(17)3-6-28-19/h1-7,10-11,27H,8-9,12H2,(H,30,32)(H2,28,29,31)
InChIKeyUUGOMVUFPPUULT-UHFFFAOYSA-N
XLogP5.92
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate (CID 130442883) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate is O=C(NCCNCc1ccc(Cl)c(C(F)(F)F)c1)Oc1sccc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate?
The InChIKey is UUGOMVUFPPUULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2S/c23-16-2-1-13(11-15(16)22(24,25)26)12-27-8-9-30-21(32)33-20-18(5-10-34-20)31-17-4-7-29-19-14(17)3-6-28-19/h1-7,10-11,27H,8-9,12H2,(H,30,32)(H2,28,29,31).
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate has a molecular weight of 509.94 g/mol, XLogP of 5.92, 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-chloro-3-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate is sourced from PubChem (CID 130442883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).