1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea

C26H28F4N6O2S — CID 130246455

IUPAC1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea
SMILESCN(C(=S)N(c1ccc(OC2CCN(CCF)CC2)nc1)C1(C=O)CCC1)c1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C26H28F4N6O2S/c1-34(19-13-21(26(28,29)30)22(14-31)32-16-19)24(39)36(25(17-37)7-2-8-25)18-3-4-23(33-15-18)38-20-5-10-35(11-6-20)12-9-27/h3-4,13,15-17,20H,2,5-12H2,1H3
InChIKeyWJWKYAOMKIAIKM-UHFFFAOYSA-N
MW564.61 g/mol
LogP4.53
Rot. Bonds8

About 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea

1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea (PubChem CID 130246455) has the molecular formula C26H28F4N6O2S and a molecular weight of 564.61 g/mol. Its IUPAC name is 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea
PubChem CID130246455
Molecular FormulaC26H28F4N6O2S
Molecular Weight564.61 g/mol
Exact Mass564.19
IUPAC Name1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea
SMILESCN(C(=S)N(c1ccc(OC2CCN(CCF)CC2)nc1)C1(C=O)CCC1)c1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C26H28F4N6O2S/c1-34(19-13-21(26(28,29)30)22(14-31)32-16-19)24(39)36(25(17-37)7-2-8-25)18-3-4-23(33-15-18)38-20-5-10-35(11-6-20)12-9-27/h3-4,13,15-17,20H,2,5-12H2,1H3
InChIKeyWJWKYAOMKIAIKM-UHFFFAOYSA-N
XLogP4.53
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea?
The IUPAC name of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea (CID 130246455) is 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea.
What is the SMILES notation for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea?
The canonical SMILES for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea is CN(C(=S)N(c1ccc(OC2CCN(CCF)CC2)nc1)C1(C=O)CCC1)c1cnc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea?
The InChIKey is WJWKYAOMKIAIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N6O2S/c1-34(19-13-21(26(28,29)30)22(14-31)32-16-19)24(39)36(25(17-37)7-2-8-25)18-3-4-23(33-15-18)38-20-5-10-35(11-6-20)12-9-27/h3-4,13,15-17,20H,2,5-12H2,1H3.
What are the key properties of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea?
1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea has a molecular weight of 564.61 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea is sourced from PubChem (CID 130246455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).