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

C23H18FN5O2S — CID 167101688

IUPAC1-[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)NC(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)
InChIKeyXMHBZQVXPNDTKO-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.74
Rot. Bonds6

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

1-[1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101688) has the molecular formula C23H18FN5O2S and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[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-[1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101688
Molecular FormulaC23H18FN5O2S
Molecular Weight447.50 g/mol
Exact Mass447.12
IUPAC Name1-[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)NC(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)
InChIKeyXMHBZQVXPNDTKO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[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-[1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101688) is 1-[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-[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-[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)NC(CO)c2ccc(-c3cc(F)cnc3C3(C#N)CC3)cc2)cs1.
What is the InChIKey of 1-[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-UHFFFAOYSA-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).
What are the key properties of 1-[1-[4-[2-(1-cyanocyclopropyl)-5-fluoro-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[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-[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 167101688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).