1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea

C21H16F3N5O2S — CID 169223087

IUPAC1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea
SMILESC#Cc1nnc(NC(=O)N[C@@H](CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)s1
InChIInChI=1S/C21H16F3N5O2S/c1-2-18-28-29-20(32-18)27-19(31)26-17(10-30)16-6-3-11(9-25-16)13-5-4-12(22)7-14(13)15-8-21(15,23)24/h1,3-7,9,15,17,30H,8,10H2,(H2,26,27,29,31)/t15?,17-/m0/s1
InChIKeyVAPXWPZRLDFNPW-LWKPJOBUSA-N
MW459.45 g/mol
LogP3.70
Rot. Bonds6

About 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea

1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 169223087) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID169223087
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea
SMILESC#Cc1nnc(NC(=O)N[C@@H](CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)s1
InChIInChI=1S/C21H16F3N5O2S/c1-2-18-28-29-20(32-18)27-19(31)26-17(10-30)16-6-3-11(9-25-16)13-5-4-12(22)7-14(13)15-8-21(15,23)24/h1,3-7,9,15,17,30H,8,10H2,(H2,26,27,29,31)/t15?,17-/m0/s1
InChIKeyVAPXWPZRLDFNPW-LWKPJOBUSA-N
XLogP3.70
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.70
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-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea (CID 169223087) is 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea is C#Cc1nnc(NC(=O)N[C@@H](CO)c2ccc(-c3ccc(F)cc3C3CC3(F)F)cn2)s1.
What is the InChIKey of 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is VAPXWPZRLDFNPW-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c1-2-18-28-29-20(32-18)27-19(31)26-17(10-30)16-6-3-11(9-25-16)13-5-4-12(22)7-14(13)15-8-21(15,23)24/h1,3-7,9,15,17,30H,8,10H2,(H2,26,27,29,31)/t15?,17-/m0/s1.
What are the key properties of 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea?
1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 459.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[5-[2-(2,2-difluorocyclopropyl)-4-fluorophenyl]-2-pyridinyl]-2-hydroxyethyl]-3-(5-ethynyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 169223087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).