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

C21H18F3N5O3S — CID 11431508

IUPAC2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESNCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1
InChIInChI=1S/C21H18F3N5O3S/c22-21(23,24)32-15-5-3-14(4-6-15)28-19(31)16-2-1-8-27-20(16)33-12-13-7-9-26-17(10-13)29-18(30)11-25/h1-10H,11-12,25H2,(H,28,31)(H,26,29,30)
InChIKeyDTAYTVXFJSGNRQ-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.82
Rot. Bonds8

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

2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 11431508) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID11431508
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESNCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1
InChIInChI=1S/C21H18F3N5O3S/c22-21(23,24)32-15-5-3-14(4-6-15)28-19(31)16-2-1-8-27-20(16)33-12-13-7-9-26-17(10-13)29-18(30)11-25/h1-10H,11-12,25H2,(H,28,31)(H,26,29,30)
InChIKeyDTAYTVXFJSGNRQ-UHFFFAOYSA-N
XLogP3.82
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 11431508) is 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is NCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1.
What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is DTAYTVXFJSGNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c22-21(23,24)32-15-5-3-14(4-6-15)28-19(31)16-2-1-8-27-20(16)33-12-13-7-9-26-17(10-13)29-18(30)11-25/h1-10H,11-12,25H2,(H,28,31)(H,26,29,30).
What are the key properties of 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11431508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).