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

C22H17F3N4O2S — CID 169223174

IUPAC1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1
InChIInChI=1S/C22H17F3N4O2S/c1-2-20-28-19(11-32-20)29-21(31)27-18(10-30)17-6-3-12(9-26-17)14-5-4-13(23)7-15(14)16-8-22(16,24)25/h1,3-7,9,11,16,18,30H,8,10H2,(H2,27,29,31)/t16?,18-/m0/s1
InChIKeyAFGCTSBARYKASS-DAFXYXGESA-N
MW458.47 g/mol
LogP4.30
Rot. Bonds6

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

1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 169223174) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID169223174
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC Name1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1
InChIInChI=1S/C22H17F3N4O2S/c1-2-20-28-19(11-32-20)29-21(31)27-18(10-30)17-6-3-12(9-26-17)14-5-4-13(23)7-15(14)16-8-22(16,24)25/h1,3-7,9,11,16,18,30H,8,10H2,(H2,27,29,31)/t16?,18-/m0/s1
InChIKeyAFGCTSBARYKASS-DAFXYXGESA-N
XLogP4.30
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.30
H-Bond Donors ≤ 53
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
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(1,3-thiazol-2-ylamino)methyl]pyridin-3-yl]phenyl]propan-2-yl]acetamide
CID 89790807
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(1,3-thiazol-2-ylamino)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 89790808
[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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 169223174) is 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)cs1.
What is the InChIKey of 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is AFGCTSBARYKASS-DAFXYXGESA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-2-20-28-19(11-32-20)29-21(31)27-18(10-30)17-6-3-12(9-26-17)14-5-4-13(23)7-15(14)16-8-22(16,24)25/h1,3-7,9,11,16,18,30H,8,10H2,(H2,27,29,31)/t16?,18-/m0/s1.
What are the key properties of 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 458.47 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 169223174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).