2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C23H30F3N3O6S — CID 146054634

IUPAC2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1S(=O)(=O)Nc1cnc(N(CC(C)C)CC(C)C)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O4S.C2HF3O2/c1-14(2)12-24(13-15(3)4)20-18(21(25)26)10-17(11-22-20)23-29(27,28)19-9-7-6-8-16(19)5;3-2(4,5)1(6)7/h6-11,14-15,23H,12-13H2,1-5H3,(H,25,26);(H,6,7)
InChIKeyIGEQNAPFSRCVPO-UHFFFAOYSA-N
MW533.57 g/mol
LogP4.64
Rot. Bonds9

About 2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054634) has the molecular formula C23H30F3N3O6S and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID146054634
Molecular FormulaC23H30F3N3O6S
Molecular Weight533.57 g/mol
Exact Mass533.18
IUPAC Name2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1S(=O)(=O)Nc1cnc(N(CC(C)C)CC(C)C)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O4S.C2HF3O2/c1-14(2)12-24(13-15(3)4)20-18(21(25)26)10-17(11-22-20)23-29(27,28)19-9-7-6-8-16(19)5;3-2(4,5)1(6)7/h6-11,14-15,23H,12-13H2,1-5H3,(H,25,26);(H,6,7)
InChIKeyIGEQNAPFSRCVPO-UHFFFAOYSA-N
XLogP4.64
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054634) is 2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1S(=O)(=O)Nc1cnc(N(CC(C)C)CC(C)C)c(C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IGEQNAPFSRCVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S.C2HF3O2/c1-14(2)12-24(13-15(3)4)20-18(21(25)26)10-17(11-22-20)23-29(27,28)19-9-7-6-8-16(19)5;3-2(4,5)1(6)7/h6-11,14-15,23H,12-13H2,1-5H3,(H,25,26);(H,6,7).
What are the key properties of 2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 533.57 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).