3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C21H20F3N7O3S — CID 146620354

IUPAC3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(SC(F)(F)F)c(C#N)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C21H20F3N7O3S/c1-29-5-6-31(19(33)11-29)10-13-3-4-18(27-15(13)12-32)30(2)20(34)28-17-7-16(35-21(22,23)24)14(8-25)9-26-17/h3-4,7,9,12H,5-6,10-11H2,1-2H3,(H,26,28,34)
InChIKeySJVFCFSRCVZNJG-UHFFFAOYSA-N
MW507.50 g/mol
LogP2.71
Rot. Bonds6

About 3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 146620354) has the molecular formula C21H20F3N7O3S and a molecular weight of 507.50 g/mol. Its IUPAC name is 3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
PubChem CID146620354
Molecular FormulaC21H20F3N7O3S
Molecular Weight507.50 g/mol
Exact Mass507.13
IUPAC Name3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(SC(F)(F)F)c(C#N)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C21H20F3N7O3S/c1-29-5-6-31(19(33)11-29)10-13-3-4-18(27-15(13)12-32)30(2)20(34)28-17-7-16(35-21(22,23)24)14(8-25)9-26-17/h3-4,7,9,12H,5-6,10-11H2,1-2H3,(H,26,28,34)
InChIKeySJVFCFSRCVZNJG-UHFFFAOYSA-N
XLogP2.71
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The IUPAC name of 3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 146620354) is 3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The canonical SMILES for 3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(SC(F)(F)F)c(C#N)cn3)nc2C=O)C(=O)C1.
What is the InChIKey of 3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The InChIKey is SJVFCFSRCVZNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O3S/c1-29-5-6-31(19(33)11-29)10-13-3-4-18(27-15(13)12-32)30(2)20(34)28-17-7-16(35-21(22,23)24)14(8-25)9-26-17/h3-4,7,9,12H,5-6,10-11H2,1-2H3,(H,26,28,34).
What are the key properties of 3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 507.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-4-(trifluoromethylsulfanyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 146620354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).