1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea

C19H13F5N4O2 — CID 71144450

IUPAC1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F
InChIInChI=1S/C19H13F5N4O2/c20-13-4-2-8-26-17(13)16(28-18(29)27-12-3-1-7-25-10-12)11-5-6-15(14(21)9-11)30-19(22,23)24/h1-10,16H,(H2,27,28,29)/t16-/m0/s1
InChIKeyWFRSSFAQEPJHHT-INIZCTEOSA-N
MW424.33 g/mol
LogP4.56
Rot. Bonds5

About 1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea

1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea (PubChem CID 71144450) has the molecular formula C19H13F5N4O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is 1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea
PubChem CID71144450
Molecular FormulaC19H13F5N4O2
Molecular Weight424.33 g/mol
Exact Mass424.10
IUPAC Name1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F
InChIInChI=1S/C19H13F5N4O2/c20-13-4-2-8-26-17(13)16(28-18(29)27-12-3-1-7-25-10-12)11-5-6-15(14(21)9-11)30-19(22,23)24/h1-10,16H,(H2,27,28,29)/t16-/m0/s1
InChIKeyWFRSSFAQEPJHHT-INIZCTEOSA-N
XLogP4.56
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea (CID 71144450) is 1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F.
What is the InChIKey of 1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea?
The InChIKey is WFRSSFAQEPJHHT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H13F5N4O2/c20-13-4-2-8-26-17(13)16(28-18(29)27-12-3-1-7-25-10-12)11-5-6-15(14(21)9-11)30-19(22,23)24/h1-10,16H,(H2,27,28,29)/t16-/m0/s1.
What are the key properties of 1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea?
1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea has a molecular weight of 424.33 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 71144450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).