1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea

C23H19F3N4O2S — CID 175604022

IUPAC1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea
SMILESC#Cc1nc(NC(=O)N(C)[C@H](c2ccc(F)c(C3CC3(F)F)c2)C(O)c2ccccn2)cs1
InChIInChI=1S/C23H19F3N4O2S/c1-3-19-28-18(12-33-19)29-22(32)30(2)20(21(31)17-6-4-5-9-27-17)13-7-8-16(24)14(10-13)15-11-23(15,25)26/h1,4-10,12,15,20-21,31H,11H2,2H3,(H,29,32)/t15?,20-,21?/m1/s1
InChIKeyHRQFUGUODZHZLO-VZDHWGDASA-N
MW472.49 g/mol
LogP4.72
Rot. Bonds6

About 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea

1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea (PubChem CID 175604022) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea.

Molecular Properties

Compound Name1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea
PubChem CID175604022
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Name1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea
SMILESC#Cc1nc(NC(=O)N(C)[C@H](c2ccc(F)c(C3CC3(F)F)c2)C(O)c2ccccn2)cs1
InChIInChI=1S/C23H19F3N4O2S/c1-3-19-28-18(12-33-19)29-22(32)30(2)20(21(31)17-6-4-5-9-27-17)13-7-8-16(24)14(10-13)15-11-23(15,25)26/h1,4-10,12,15,20-21,31H,11H2,2H3,(H,29,32)/t15?,20-,21?/m1/s1
InChIKeyHRQFUGUODZHZLO-VZDHWGDASA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?
The IUPAC name of 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea (CID 175604022) is 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea.
What is the SMILES notation for 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?
The canonical SMILES for 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea is C#Cc1nc(NC(=O)N(C)[C@H](c2ccc(F)c(C3CC3(F)F)c2)C(O)c2ccccn2)cs1.
What is the InChIKey of 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?
The InChIKey is HRQFUGUODZHZLO-VZDHWGDASA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-3-19-28-18(12-33-19)29-22(32)30(2)20(21(31)17-6-4-5-9-27-17)13-7-8-16(24)14(10-13)15-11-23(15,25)26/h1,4-10,12,15,20-21,31H,11H2,2H3,(H,29,32)/t15?,20-,21?/m1/s1.
What are the key properties of 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea?
1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea has a molecular weight of 472.49 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-hydroxy-2-pyridin-2-ylethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)-1-methylurea is sourced from PubChem (CID 175604022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).