1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C23H18FN5O2S — CID 169223181

IUPAC1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cc(F)cnc3C3(C#N)CC3)cc2)cs1
InChIInChI=1S/C23H18FN5O2S/c1-2-20-28-19(12-32-20)29-22(31)27-18(11-30)15-5-3-14(4-6-15)17-9-16(24)10-26-21(17)23(13-25)7-8-23/h1,3-6,9-10,12,18,30H,7-8,11H2,(H2,27,29,31)/t18-/m0/s1
InChIKeyXMHBZQVXPNDTKO-SFHVURJKSA-N
MW447.50 g/mol
LogP3.74
Rot. Bonds6

About 1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 169223181) has the molecular formula C23H18FN5O2S and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID169223181
Molecular FormulaC23H18FN5O2S
Molecular Weight447.50 g/mol
Exact Mass447.12
IUPAC Name1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cc(F)cnc3C3(C#N)CC3)cc2)cs1
InChIInChI=1S/C23H18FN5O2S/c1-2-20-28-19(12-32-20)29-22(31)27-18(11-30)15-5-3-14(4-6-15)17-9-16(24)10-26-21(17)23(13-25)7-8-23/h1,3-6,9-10,12,18,30H,7-8,11H2,(H2,27,29,31)/t18-/m0/s1
InChIKeyXMHBZQVXPNDTKO-SFHVURJKSA-N
XLogP3.74
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-Hydroxy-1-phenylethyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405570
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87406410
1-[(1R)-2-hydroxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405226
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(1,3-thiazol-4-ylamino)methyl]pyridin-3-yl]phenyl]propan-2-yl]acetamide
CID 89790743
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(1,3-thiazol-4-ylamino)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 89790744
[2-[5-[2-(2,2-Difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101580
[2-[5-[2-(2,2-Difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]ethyl] carbamate
CID 167101679
1-[1-[4-[2-(1-Cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101688
[2-[5-[2-(1-Cyanocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
CID 167101765
1-[1-[5-[2-(2,2-Difluorocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101842
1-[1-[5-[2-(1-Cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101865
1-[(1R)-1-[5-[2-(1-cyanocyclopropyl)-5-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223090

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 169223181) is 1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-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-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)N[C@@H](CO)c2ccc(-c3cc(F)cnc3C3(C#N)CC3)cc2)cs1.
What is the InChIKey of 1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is XMHBZQVXPNDTKO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18FN5O2S/c1-2-20-28-19(12-32-20)29-22(31)27-18(11-30)15-5-3-14(4-6-15)17-9-16(24)10-26-21(17)23(13-25)7-8-23/h1,3-6,9-10,12,18,30H,7-8,11H2,(H2,27,29,31)/t18-/m0/s1.
What are the key properties of 1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[(1R)-1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 447.50 g/mol, XLogP of 3.74, 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-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 169223181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).