2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C21H20ClF3N4O4S — CID 70815950

IUPAC2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C21H19F3N4O4S.ClH/c22-21(23,24)16-8-6-15(7-9-16)13-28(33(31,32)18-4-2-10-25-11-18)14-17-3-1-5-19(27-17)26-12-20(29)30;/h1-11H,12-14H2,(H,26,27)(H,29,30);1H
InChIKeyNMWDIVJTHJDOOI-UHFFFAOYSA-N
MW516.93 g/mol
LogP3.80
Rot. Bonds9

About 2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 70815950) has the molecular formula C21H20ClF3N4O4S and a molecular weight of 516.93 g/mol. Its IUPAC name is 2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID70815950
Molecular FormulaC21H20ClF3N4O4S
Molecular Weight516.93 g/mol
Exact Mass516.08
IUPAC Name2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C21H19F3N4O4S.ClH/c22-21(23,24)16-8-6-15(7-9-16)13-28(33(31,32)18-4-2-10-25-11-18)14-17-3-1-5-19(27-17)26-12-20(29)30;/h1-11H,12-14H2,(H,26,27)(H,29,30);1H
InChIKeyNMWDIVJTHJDOOI-UHFFFAOYSA-N
XLogP3.80
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.93
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 70815950) is 2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is Cl.O=C(O)CNc1cccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is NMWDIVJTHJDOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4S.ClH/c22-21(23,24)16-8-6-15(7-9-16)13-28(33(31,32)18-4-2-10-25-11-18)14-17-3-1-5-19(27-17)26-12-20(29)30;/h1-11H,12-14H2,(H,26,27)(H,29,30);1H.
What are the key properties of 2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 516.93 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[pyridin-3-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 70815950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).