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

C23H19F2N3O2S — CID 169223252

IUPAC1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cccc(C4CC4(F)F)c3)cc2)cs1
InChIInChI=1S/C23H19F2N3O2S/c1-2-21-27-20(13-31-21)28-22(30)26-19(12-29)15-8-6-14(7-9-15)16-4-3-5-17(10-16)18-11-23(18,24)25/h1,3-10,13,18-19,29H,11-12H2,(H2,26,28,30)/t18?,19-/m0/s1
InChIKeyNOXJACBQSYTLMF-GGYWPGCISA-N
MW439.49 g/mol
LogP4.77
Rot. Bonds6

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

1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 169223252) has the molecular formula C23H19F2N3O2S and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID169223252
Molecular FormulaC23H19F2N3O2S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cccc(C4CC4(F)F)c3)cc2)cs1
InChIInChI=1S/C23H19F2N3O2S/c1-2-21-27-20(13-31-21)28-22(30)26-19(12-29)15-8-6-14(7-9-15)16-4-3-5-17(10-16)18-11-23(18,24)25/h1,3-10,13,18-19,29H,11-12H2,(H2,26,28,30)/t18?,19-/m0/s1
InChIKeyNOXJACBQSYTLMF-GGYWPGCISA-N
XLogP4.77
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 169223252) is 1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cccc(C4CC4(F)F)c3)cc2)cs1.
What is the InChIKey of 1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is NOXJACBQSYTLMF-GGYWPGCISA-N. The full InChI is InChI=1S/C23H19F2N3O2S/c1-2-21-27-20(13-31-21)28-22(30)26-19(12-29)15-8-6-14(7-9-15)16-4-3-5-17(10-16)18-11-23(18,24)25/h1,3-10,13,18-19,29H,11-12H2,(H2,26,28,30)/t18?,19-/m0/s1.
What are the key properties of 1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 439.49 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-[3-(2,2-difluorocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 169223252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).