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

C22H19F2N5O2S — CID 169223189

IUPAC1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cccnc3N3CC(F)(F)C3)cc2)cs1
InChIInChI=1S/C22H19F2N5O2S/c1-2-19-27-18(11-32-19)28-21(31)26-17(10-30)15-7-5-14(6-8-15)16-4-3-9-25-20(16)29-12-22(23,24)13-29/h1,3-9,11,17,30H,10,12-13H2,(H2,26,28,31)/t17-/m0/s1
InChIKeyYGXWJWYZAGXWGB-KRWDZBQOSA-N
MW455.49 g/mol
LogP3.50
Rot. Bonds6

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

1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 169223189) has the molecular formula C22H19F2N5O2S and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID169223189
Molecular FormulaC22H19F2N5O2S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cccnc3N3CC(F)(F)C3)cc2)cs1
InChIInChI=1S/C22H19F2N5O2S/c1-2-19-27-18(11-32-19)28-21(31)26-17(10-30)15-7-5-14(6-8-15)16-4-3-9-25-20(16)29-12-22(23,24)13-29/h1,3-9,11,17,30H,10,12-13H2,(H2,26,28,31)/t17-/m0/s1
InChIKeyYGXWJWYZAGXWGB-KRWDZBQOSA-N
XLogP3.50
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 169223189) is 1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cccnc3N3CC(F)(F)C3)cc2)cs1.
What is the InChIKey of 1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is YGXWJWYZAGXWGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19F2N5O2S/c1-2-19-27-18(11-32-19)28-21(31)26-17(10-30)15-7-5-14(6-8-15)16-4-3-9-25-20(16)29-12-22(23,24)13-29/h1,3-9,11,17,30H,10,12-13H2,(H2,26,28,31)/t17-/m0/s1.
What are the key properties of 1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 455.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 169223189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).