1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea

C22H16F2N6O2S — CID 171401051

IUPAC1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea
SMILES[C-]#[N+]C1(c2cc(F)cc(F)c2-c2ccc([C@H](CO)NC(=O)Nc3csc(C#N)n3)nc2)CC1
InChIInChI=1S/C22H16F2N6O2S/c1-26-22(4-5-22)14-6-13(23)7-15(24)20(14)12-2-3-16(27-9-12)17(10-31)28-21(32)30-18-11-33-19(8-25)29-18/h2-3,6-7,9,11,17,31H,4-5,10H2,(H2,28,30,32)/t17-/m0/s1
InChIKeyZETNAZTZZVNHNV-KRWDZBQOSA-N
MW466.47 g/mol
LogP4.12
Rot. Bonds6

About 1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea

1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea (PubChem CID 171401051) has the molecular formula C22H16F2N6O2S and a molecular weight of 466.47 g/mol. Its IUPAC name is 1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea
PubChem CID171401051
Molecular FormulaC22H16F2N6O2S
Molecular Weight466.47 g/mol
Exact Mass466.10
IUPAC Name1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea
SMILES[C-]#[N+]C1(c2cc(F)cc(F)c2-c2ccc([C@H](CO)NC(=O)Nc3csc(C#N)n3)nc2)CC1
InChIInChI=1S/C22H16F2N6O2S/c1-26-22(4-5-22)14-6-13(23)7-15(24)20(14)12-2-3-16(27-9-12)17(10-31)28-21(32)30-18-11-33-19(8-25)29-18/h2-3,6-7,9,11,17,31H,4-5,10H2,(H2,28,30,32)/t17-/m0/s1
InChIKeyZETNAZTZZVNHNV-KRWDZBQOSA-N
XLogP4.12
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87406371
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
1-[(1R)-2-methoxy-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87406217
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
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(1,3-thiazol-2-ylamino)methyl]pyridin-3-yl]phenyl]propan-2-yl]acetamide
CID 89790807
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(1,3-thiazol-2-ylamino)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 89790808
[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

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea?
The IUPAC name of 1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea (CID 171401051) is 1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea.
What is the SMILES notation for 1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea?
The canonical SMILES for 1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea is [C-]#[N+]C1(c2cc(F)cc(F)c2-c2ccc([C@H](CO)NC(=O)Nc3csc(C#N)n3)nc2)CC1.
What is the InChIKey of 1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea?
The InChIKey is ZETNAZTZZVNHNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H16F2N6O2S/c1-26-22(4-5-22)14-6-13(23)7-15(24)20(14)12-2-3-16(27-9-12)17(10-31)28-21(32)30-18-11-33-19(8-25)29-18/h2-3,6-7,9,11,17,31H,4-5,10H2,(H2,28,30,32)/t17-/m0/s1.
What are the key properties of 1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea?
1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea has a molecular weight of 466.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-1,3-thiazol-4-yl)-3-[(1R)-1-[5-[2,4-difluoro-6-(1-isocyanocyclopropyl)phenyl]-2-pyridinyl]-2-hydroxyethyl]urea is sourced from PubChem (CID 171401051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).