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

C18H18F2N4O2S — CID 169223284

IUPAC1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(N3CCC(F)(F)C3)cc2)cs1
InChIInChI=1S/C18H18F2N4O2S/c1-2-16-22-15(10-27-16)23-17(26)21-14(9-25)12-3-5-13(6-4-12)24-8-7-18(19,20)11-24/h1,3-6,10,14,25H,7-9,11H2,(H2,21,23,26)/t14-/m0/s1
InChIKeyFSNIHQFCUWJIJZ-AWEZNQCLSA-N
MW392.43 g/mol
LogP2.82
Rot. Bonds5

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

1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 169223284) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID169223284
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(N3CCC(F)(F)C3)cc2)cs1
InChIInChI=1S/C18H18F2N4O2S/c1-2-16-22-15(10-27-16)23-17(26)21-14(9-25)12-3-5-13(6-4-12)24-8-7-18(19,20)11-24/h1,3-6,10,14,25H,7-9,11H2,(H2,21,23,26)/t14-/m0/s1
InChIKeyFSNIHQFCUWJIJZ-AWEZNQCLSA-N
XLogP2.82
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 169223284) is 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(N3CCC(F)(F)C3)cc2)cs1.
What is the InChIKey of 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is FSNIHQFCUWJIJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c1-2-16-22-15(10-27-16)23-17(26)21-14(9-25)12-3-5-13(6-4-12)24-8-7-18(19,20)11-24/h1,3-6,10,14,25H,7-9,11H2,(H2,21,23,26)/t14-/m0/s1.
What are the key properties of 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 392.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 169223284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).