(2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol

C24H20F3N5O3S — CID 76871911

IUPAC(2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)nc2Nc2ccccc2)nc1)C(F)(F)F
InChIInChI=1S/C24H20F3N5O3S/c1-23(33,24(25,26)27)15-7-10-19(29-13-15)18-9-12-21(32-22(18)31-16-5-3-2-4-6-16)36(34,35)17-8-11-20(28)30-14-17/h2-14,33H,1H3,(H2,28,30)(H,31,32)/t23-/m0/s1
InChIKeyLJCXNEAHAINFGA-QHCPKHFHSA-N
MW515.52 g/mol
LogP4.47
Rot. Bonds6

About (2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 76871911) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is (2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
PubChem CID76871911
Molecular FormulaC24H20F3N5O3S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC Name(2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)nc2Nc2ccccc2)nc1)C(F)(F)F
InChIInChI=1S/C24H20F3N5O3S/c1-23(33,24(25,26)27)15-7-10-19(29-13-15)18-9-12-21(32-22(18)31-16-5-3-2-4-6-16)36(34,35)17-8-11-20(28)30-14-17/h2-14,33H,1H3,(H2,28,30)(H,31,32)/t23-/m0/s1
InChIKeyLJCXNEAHAINFGA-QHCPKHFHSA-N
XLogP4.47
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol (CID 76871911) is (2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol is C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)nc2Nc2ccccc2)nc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LJCXNEAHAINFGA-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-23(33,24(25,26)27)15-7-10-19(29-13-15)18-9-12-21(32-22(18)31-16-5-3-2-4-6-16)36(34,35)17-8-11-20(28)30-14-17/h2-14,33H,1H3,(H2,28,30)(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 515.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[6-[(6-amino-3-pyridinyl)sulfonyl]-2-anilino-3-pyridinyl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 76871911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).