1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid

C21H17ClF3N5O4S — CID 67376370

IUPAC1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ccc2ccn(-c3cc(Nc4ccc(Cl)cc4)ncn3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16ClN5O2S.C2HF3O2/c1-21-28(26,27)16-7-2-13-8-9-25(17(13)10-16)19-11-18(22-12-23-19)24-15-5-3-14(20)4-6-15;3-2(4,5)1(6)7/h2-12,21H,1H3,(H,22,23,24);(H,6,7)
InChIKeyZFUIQSMQPWRIIZ-UHFFFAOYSA-N
MW527.91 g/mol
LogP4.36
Rot. Bonds5

About 1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid

1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67376370) has the molecular formula C21H17ClF3N5O4S and a molecular weight of 527.91 g/mol. Its IUPAC name is 1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID67376370
Molecular FormulaC21H17ClF3N5O4S
Molecular Weight527.91 g/mol
Exact Mass527.06
IUPAC Name1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ccc2ccn(-c3cc(Nc4ccc(Cl)cc4)ncn3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16ClN5O2S.C2HF3O2/c1-21-28(26,27)16-7-2-13-8-9-25(17(13)10-16)19-11-18(22-12-23-19)24-15-5-3-14(20)4-6-15;3-2(4,5)1(6)7/h2-12,21H,1H3,(H,22,23,24);(H,6,7)
InChIKeyZFUIQSMQPWRIIZ-UHFFFAOYSA-N
XLogP4.36
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.91
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid (CID 67376370) is 1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1ccc2ccn(-c3cc(Nc4ccc(Cl)cc4)ncn3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZFUIQSMQPWRIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S.C2HF3O2/c1-21-28(26,27)16-7-2-13-8-9-25(17(13)10-16)19-11-18(22-12-23-19)24-15-5-3-14(20)4-6-15;3-2(4,5)1(6)7/h2-12,21H,1H3,(H,22,23,24);(H,6,7).
What are the key properties of 1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid?
1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.91 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloroanilino)pyrimidin-4-yl]-N-methylindole-6-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67376370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).