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

C23H19F3N4O2S — CID 174219585

IUPAC1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea
SMILESC#Cc1nc(NC(=O)N(C)C(CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1
InChIInChI=1S/C23H19F3N4O2S/c1-3-21-28-20(12-33-21)29-22(32)30(2)19(11-31)18-7-4-13(10-27-18)15-6-5-14(24)8-16(15)17-9-23(17,25)26/h1,4-8,10,12,17,19,31H,9,11H2,2H3,(H,29,32)
InChIKeyCJQFCMODFBPFFX-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.65
Rot. Bonds6

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

1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea (PubChem CID 174219585) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is 1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea.

Molecular Properties

Compound Name1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea
PubChem CID174219585
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Name1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea
SMILESC#Cc1nc(NC(=O)N(C)C(CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1
InChIInChI=1S/C23H19F3N4O2S/c1-3-21-28-20(12-33-21)29-22(32)30(2)19(11-31)18-7-4-13(10-27-18)15-6-5-14(24)8-16(15)17-9-23(17,25)26/h1,4-8,10,12,17,19,31H,9,11H2,2H3,(H,29,32)
InChIKeyCJQFCMODFBPFFX-UHFFFAOYSA-N
XLogP4.65
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Hydroxy-1-phenylethyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405570
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87406410
1-[(1R)-2-hydroxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405226
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(1,3-thiazol-4-ylamino)methyl]pyridin-3-yl]phenyl]propan-2-yl]acetamide
CID 89790743
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(1,3-thiazol-4-ylamino)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 89790744
[2-[5-[2-(2,2-Difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101580
[2-[5-[2-(2,2-Difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate
CID 167101679
1-[1-[4-[2-(1-Cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101688
[2-[5-[2-(1-Cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101765
1-[1-[5-[2-(2,2-Difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101842
1-[1-[5-[2-(1-Cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101865
1-[1-[5-(3,3-Difluoropiperidin-1-yl)-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101880

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?
The IUPAC name of 1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea (CID 174219585) is 1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea.
What is the SMILES notation for 1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?
The canonical SMILES for 1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea is C#Cc1nc(NC(=O)N(C)C(CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1.
What is the InChIKey of 1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?
The InChIKey is CJQFCMODFBPFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-3-21-28-20(12-33-21)29-22(32)30(2)19(11-31)18-7-4-13(10-27-18)15-6-5-14(24)8-16(15)17-9-23(17,25)26/h1,4-8,10,12,17,19,31H,9,11H2,2H3,(H,29,32).
What are the key properties of 1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?
1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea has a molecular weight of 472.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea is sourced from PubChem (CID 174219585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).