1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C22H18F2N4O2S — CID 167101842

IUPAC1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3ccccc3C3CC3(F)F)cn2)cs1
InChIInChI=1S/C22H18F2N4O2S/c1-2-20-27-19(12-31-20)28-21(30)26-18(11-29)17-8-7-13(10-25-17)14-5-3-4-6-15(14)16-9-22(16,23)24/h1,3-8,10,12,16,18,29H,9,11H2,(H2,26,28,30)
InChIKeyQWTLWBJLYLBKRK-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.16
Rot. Bonds6

About 1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101842) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101842
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC Name1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3ccccc3C3CC3(F)F)cn2)cs1
InChIInChI=1S/C22H18F2N4O2S/c1-2-20-27-19(12-31-20)28-21(30)26-18(11-29)17-8-7-13(10-25-17)14-5-3-4-6-15(14)16-9-22(16,23)24/h1,3-8,10,12,16,18,29H,9,11H2,(H2,26,28,30)
InChIKeyQWTLWBJLYLBKRK-UHFFFAOYSA-N
XLogP4.16
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101842) is 1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(-c3ccccc3C3CC3(F)F)cn2)cs1.
What is the InChIKey of 1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is QWTLWBJLYLBKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-2-20-27-19(12-31-20)28-21(30)26-18(11-29)17-8-7-13(10-25-17)14-5-3-4-6-15(14)16-9-22(16,23)24/h1,3-8,10,12,16,18,29H,9,11H2,(H2,26,28,30).
What are the key properties of 1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 440.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[2-(2,2-difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).