[3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate

C20H18FN5O3S — CID 69132545

IUPAC[3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESN#Cc1ccc(-c2cc(N3CCC(O)CC3)nc3sc(OC(N)=O)c(N)c23)cc1F
InChIInChI=1S/C20H18FN5O3S/c21-14-7-10(1-2-11(14)9-22)13-8-15(26-5-3-12(27)4-6-26)25-18-16(13)17(23)19(30-18)29-20(24)28/h1-2,7-8,12,27H,3-6,23H2,(H2,24,28)
InChIKeyCNIHUNHWQUVJHC-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.97
Rot. Bonds3

About [3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate

[3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate (PubChem CID 69132545) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is [3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate
PubChem CID69132545
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name[3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESN#Cc1ccc(-c2cc(N3CCC(O)CC3)nc3sc(OC(N)=O)c(N)c23)cc1F
InChIInChI=1S/C20H18FN5O3S/c21-14-7-10(1-2-11(14)9-22)13-8-15(26-5-3-12(27)4-6-26)25-18-16(13)17(23)19(30-18)29-20(24)28/h1-2,7-8,12,27H,3-6,23H2,(H2,24,28)
InChIKeyCNIHUNHWQUVJHC-UHFFFAOYSA-N
XLogP2.97
TPSA138.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
The IUPAC name of [3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate (CID 69132545) is [3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
The canonical SMILES for [3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate is N#Cc1ccc(-c2cc(N3CCC(O)CC3)nc3sc(OC(N)=O)c(N)c23)cc1F.
What is the InChIKey of [3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
The InChIKey is CNIHUNHWQUVJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c21-14-7-10(1-2-11(14)9-22)13-8-15(26-5-3-12(27)4-6-26)25-18-16(13)17(23)19(30-18)29-20(24)28/h1-2,7-8,12,27H,3-6,23H2,(H2,24,28).
What are the key properties of [3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate?
[3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate has a molecular weight of 427.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 69132545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).