[2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate

C24H19FN6O3S — CID 167101765

IUPAC[2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
SMILESC#Cc1nc(NC(=O)NC(COC(N)=O)c2ccc(-c3ccc(F)cc3C3(C#N)CC3)cn2)cs1
InChIInChI=1S/C24H19FN6O3S/c1-2-21-30-20(12-35-21)31-23(33)29-19(11-34-22(27)32)18-6-3-14(10-28-18)16-5-4-15(25)9-17(16)24(13-26)7-8-24/h1,3-6,9-10,12,19H,7-8,11H2,(H2,27,32)(H2,29,31,33)
InChIKeyKBBSJRXJUPMWOF-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.84
Rot. Bonds7

About [2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate

[2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (PubChem CID 167101765) has the molecular formula C24H19FN6O3S and a molecular weight of 490.52 g/mol. Its IUPAC name is [2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.

Molecular Properties

Compound Name[2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
PubChem CID167101765
Molecular FormulaC24H19FN6O3S
Molecular Weight490.52 g/mol
Exact Mass490.12
IUPAC Name[2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
SMILESC#Cc1nc(NC(=O)NC(COC(N)=O)c2ccc(-c3ccc(F)cc3C3(C#N)CC3)cn2)cs1
InChIInChI=1S/C24H19FN6O3S/c1-2-21-30-20(12-35-21)31-23(33)29-19(11-34-22(27)32)18-6-3-14(10-28-18)16-5-4-15(25)9-17(16)24(13-26)7-8-24/h1,3-6,9-10,12,19H,7-8,11H2,(H2,27,32)(H2,29,31,33)
InChIKeyKBBSJRXJUPMWOF-UHFFFAOYSA-N
XLogP3.84
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The IUPAC name of [2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (CID 167101765) is [2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.
What is the SMILES notation for [2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The canonical SMILES for [2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is C#Cc1nc(NC(=O)NC(COC(N)=O)c2ccc(-c3ccc(F)cc3C3(C#N)CC3)cn2)cs1.
What is the InChIKey of [2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
The InChIKey is KBBSJRXJUPMWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O3S/c1-2-21-30-20(12-35-21)31-23(33)29-19(11-34-22(27)32)18-6-3-14(10-28-18)16-5-4-15(25)9-17(16)24(13-26)7-8-24/h1,3-6,9-10,12,19H,7-8,11H2,(H2,27,32)(H2,29,31,33).
What are the key properties of [2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?
[2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate has a molecular weight of 490.52 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-(1-cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is sourced from PubChem (CID 167101765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).