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

C24H22F2N4O2S — CID 174219651

IUPAC1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(N4CCC(F)(F)C4)c3)cc2)cs1
InChIInChI=1S/C24H22F2N4O2S/c1-2-22-28-21(14-33-22)29-23(32)27-20(13-31)17-8-6-16(7-9-17)18-4-3-5-19(12-18)30-11-10-24(25,26)15-30/h1,3-9,12,14,20,31H,10-11,13,15H2,(H2,27,29,32)
InChIKeyNABBBFWXBSJJNR-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.49
Rot. Bonds6

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

1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 174219651) has the molecular formula C24H22F2N4O2S and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID174219651
Molecular FormulaC24H22F2N4O2S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(N4CCC(F)(F)C4)c3)cc2)cs1
InChIInChI=1S/C24H22F2N4O2S/c1-2-22-28-21(14-33-22)29-23(32)27-20(13-31)17-8-6-16(7-9-17)18-4-3-5-19(12-18)30-11-10-24(25,26)15-30/h1,3-9,12,14,20,31H,10-11,13,15H2,(H2,27,29,32)
InChIKeyNABBBFWXBSJJNR-UHFFFAOYSA-N
XLogP4.49
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.49
H-Bond Donors ≤ 53
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-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 174219651) is 1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(-c3cccc(N4CCC(F)(F)C4)c3)cc2)cs1.
What is the InChIKey of 1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is NABBBFWXBSJJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2S/c1-2-22-28-21(14-33-22)29-23(32)27-20(13-31)17-8-6-16(7-9-17)18-4-3-5-19(12-18)30-11-10-24(25,26)15-30/h1,3-9,12,14,20,31H,10-11,13,15H2,(H2,27,29,32).
What are the key properties of 1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 468.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 174219651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).