1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C23H17F2N5O2S — CID 167101865

IUPAC1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3c(F)cc(F)cc3C3(C#N)CC3)cn2)cs1
InChIInChI=1S/C23H17F2N5O2S/c1-2-20-29-19(11-33-20)30-22(32)28-18(10-31)17-4-3-13(9-27-17)21-15(23(12-26)5-6-23)7-14(24)8-16(21)25/h1,3-4,7-9,11,18,31H,5-6,10H2,(H2,28,30,32)
InChIKeyKFBHBKXZCGRDTD-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.87
Rot. Bonds6

About 1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101865) has the molecular formula C23H17F2N5O2S and a molecular weight of 465.49 g/mol. Its IUPAC name is 1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101865
Molecular FormulaC23H17F2N5O2S
Molecular Weight465.49 g/mol
Exact Mass465.11
IUPAC Name1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NC(CO)c2ccc(-c3c(F)cc(F)cc3C3(C#N)CC3)cn2)cs1
InChIInChI=1S/C23H17F2N5O2S/c1-2-20-29-19(11-33-20)30-22(32)28-18(10-31)17-4-3-13(9-27-17)21-15(23(12-26)5-6-23)7-14(24)8-16(21)25/h1,3-4,7-9,11,18,31H,5-6,10H2,(H2,28,30,32)
InChIKeyKFBHBKXZCGRDTD-UHFFFAOYSA-N
XLogP3.87
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.87
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-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101865) is 1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NC(CO)c2ccc(-c3c(F)cc(F)cc3C3(C#N)CC3)cn2)cs1.
What is the InChIKey of 1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is KFBHBKXZCGRDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O2S/c1-2-20-29-19(11-33-20)30-22(32)28-18(10-31)17-4-3-13(9-27-17)21-15(23(12-26)5-6-23)7-14(24)8-16(21)25/h1,3-4,7-9,11,18,31H,5-6,10H2,(H2,28,30,32).
What are the key properties of 1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 465.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[2-(1-cyanocyclopropyl)-4,6-difluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).