2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C21H18F3N5O3S — CID 11408935

IUPAC2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCNC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1
InChIInChI=1S/C21H18F3N5O3S/c1-25-20(31)29-17-11-13(8-10-26-17)12-33-19-16(3-2-9-27-19)18(30)28-14-4-6-15(7-5-14)32-21(22,23)24/h2-11H,12H2,1H3,(H,28,30)(H2,25,26,29,31)
InChIKeyCQBPXOMLZSVXTI-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.67
Rot. Bonds7

About 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 11408935) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID11408935
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCNC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1
InChIInChI=1S/C21H18F3N5O3S/c1-25-20(31)29-17-11-13(8-10-26-17)12-33-19-16(3-2-9-27-19)18(30)28-14-4-6-15(7-5-14)32-21(22,23)24/h2-11H,12H2,1H3,(H,28,30)(H2,25,26,29,31)
InChIKeyCQBPXOMLZSVXTI-UHFFFAOYSA-N
XLogP4.67
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 11408935) is 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is CNC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1.
What is the InChIKey of 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is CQBPXOMLZSVXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c1-25-20(31)29-17-11-13(8-10-26-17)12-33-19-16(3-2-9-27-19)18(30)28-14-4-6-15(7-5-14)32-21(22,23)24/h2-11H,12H2,1H3,(H,28,30)(H2,25,26,29,31).
What are the key properties of 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11408935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).