1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid

C22H22ClF3N6O4S — CID 71139007

IUPAC1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ccc2c(c1)N(c1cc(Nc3ccc(Cl)cn3)ncn1)CC2(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21ClN6O2S.C2HF3O2/c1-20(2)11-27(16-8-14(5-6-15(16)20)30(28,29)22-3)19-9-18(24-12-25-19)26-17-7-4-13(21)10-23-17;3-2(4,5)1(6)7/h4-10,12,22H,11H2,1-3H3,(H,23,24,25,26);(H,6,7)
InChIKeyQCNGQKQOPSZCHG-UHFFFAOYSA-N
MW558.97 g/mol
LogP4.24
Rot. Bonds5

About 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid

1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 71139007) has the molecular formula C22H22ClF3N6O4S and a molecular weight of 558.97 g/mol. Its IUPAC name is 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID71139007
Molecular FormulaC22H22ClF3N6O4S
Molecular Weight558.97 g/mol
Exact Mass558.11
IUPAC Name1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ccc2c(c1)N(c1cc(Nc3ccc(Cl)cn3)ncn1)CC2(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21ClN6O2S.C2HF3O2/c1-20(2)11-27(16-8-14(5-6-15(16)20)30(28,29)22-3)19-9-18(24-12-25-19)26-17-7-4-13(21)10-23-17;3-2(4,5)1(6)7/h4-10,12,22H,11H2,1-3H3,(H,23,24,25,26);(H,6,7)
InChIKeyQCNGQKQOPSZCHG-UHFFFAOYSA-N
XLogP4.24
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.97
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid (CID 71139007) is 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1ccc2c(c1)N(c1cc(Nc3ccc(Cl)cn3)ncn1)CC2(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QCNGQKQOPSZCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2S.C2HF3O2/c1-20(2)11-27(16-8-14(5-6-15(16)20)30(28,29)22-3)19-9-18(24-12-25-19)26-17-7-4-13(21)10-23-17;3-2(4,5)1(6)7/h4-10,12,22H,11H2,1-3H3,(H,23,24,25,26);(H,6,7).
What are the key properties of 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid?
1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.97 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-N,3,3-trimethyl-2H-indole-6-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71139007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).