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

C20H14ClF3N4O2S — CID 130442870

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C20H14ClF3N4O2S/c21-14-2-1-11(9-13(14)20(22,23)24)10-27-19(29)30-18-16(5-8-31-18)28-15-4-7-26-17-12(15)3-6-25-17/h1-9H,10H2,(H,27,29)(H2,25,26,28)
InChIKeyUMJRFPLGRJCTGC-UHFFFAOYSA-N
MW466.87 g/mol
LogP6.33
Rot. Bonds5

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

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 130442870) has the molecular formula C20H14ClF3N4O2S and a molecular weight of 466.87 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID130442870
Molecular FormulaC20H14ClF3N4O2S
Molecular Weight466.87 g/mol
Exact Mass466.05
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C20H14ClF3N4O2S/c21-14-2-1-11(9-13(14)20(22,23)24)10-27-19(29)30-18-16(5-8-31-18)28-15-4-7-26-17-12(15)3-6-25-17/h1-9H,10H2,(H,27,29)(H2,25,26,28)
InChIKeyUMJRFPLGRJCTGC-UHFFFAOYSA-N
XLogP6.33
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.87
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate (CID 130442870) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate is O=C(NCc1ccc(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-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is UMJRFPLGRJCTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2S/c21-14-2-1-11(9-13(14)20(22,23)24)10-27-19(29)30-18-16(5-8-31-18)28-15-4-7-26-17-12(15)3-6-25-17/h1-9H,10H2,(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-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 466.87 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 130442870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).