1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

C24H20F3N7OS — CID 130437295

IUPAC1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESNc1ccc(-c2cccc(C(F)(F)F)c2)nc1N(C(=O)Nc1nnc(-c2ccncc2)s1)C1CCC1
InChIInChI=1S/C24H20F3N7OS/c25-24(26,27)16-4-1-3-15(13-16)19-8-7-18(28)20(30-19)34(17-5-2-6-17)23(35)31-22-33-32-21(36-22)14-9-11-29-12-10-14/h1,3-4,7-13,17H,2,5-6,28H2,(H,31,33,35)
InChIKeyBCOSJLZGKHMOMN-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.85
Rot. Bonds5

About 1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 130437295) has the molecular formula C24H20F3N7OS and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID130437295
Molecular FormulaC24H20F3N7OS
Molecular Weight511.53 g/mol
Exact Mass511.14
IUPAC Name1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESNc1ccc(-c2cccc(C(F)(F)F)c2)nc1N(C(=O)Nc1nnc(-c2ccncc2)s1)C1CCC1
InChIInChI=1S/C24H20F3N7OS/c25-24(26,27)16-4-1-3-15(13-16)19-8-7-18(28)20(30-19)34(17-5-2-6-17)23(35)31-22-33-32-21(36-22)14-9-11-29-12-10-14/h1,3-4,7-13,17H,2,5-6,28H2,(H,31,33,35)
InChIKeyBCOSJLZGKHMOMN-UHFFFAOYSA-N
XLogP5.85
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (CID 130437295) is 1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is Nc1ccc(-c2cccc(C(F)(F)F)c2)nc1N(C(=O)Nc1nnc(-c2ccncc2)s1)C1CCC1.
What is the InChIKey of 1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is BCOSJLZGKHMOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7OS/c25-24(26,27)16-4-1-3-15(13-16)19-8-7-18(28)20(30-19)34(17-5-2-6-17)23(35)31-22-33-32-21(36-22)14-9-11-29-12-10-14/h1,3-4,7-13,17H,2,5-6,28H2,(H,31,33,35).
What are the key properties of 1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 511.53 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 130437295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).