4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide

C24H23F3N6O2S — CID 162662990

IUPAC4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1
InChIInChI=1S/C24H23F3N6O2S/c25-24(26,27)20-13-31-23(32-16-2-1-9-29-11-16)33-22(20)19-12-30-21-10-15(5-8-18(19)21)14-3-6-17(7-4-14)36(28,34)35/h3-8,10,12-13,16,29-30H,1-2,9,11H2,(H2,28,34,35)(H,31,32,33)/t16-/m0/s1
InChIKeyWOSCFDBVQAKFEG-INIZCTEOSA-N
MW516.55 g/mol
LogP4.12
Rot. Bonds5

About 4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide

4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide (PubChem CID 162662990) has the molecular formula C24H23F3N6O2S and a molecular weight of 516.55 g/mol. Its IUPAC name is 4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide
PubChem CID162662990
Molecular FormulaC24H23F3N6O2S
Molecular Weight516.55 g/mol
Exact Mass516.16
IUPAC Name4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1
InChIInChI=1S/C24H23F3N6O2S/c25-24(26,27)20-13-31-23(32-16-2-1-9-29-11-16)33-22(20)19-12-30-21-10-15(5-8-18(19)21)14-3-6-17(7-4-14)36(28,34)35/h3-8,10,12-13,16,29-30H,1-2,9,11H2,(H2,28,34,35)(H,31,32,33)/t16-/m0/s1
InChIKeyWOSCFDBVQAKFEG-INIZCTEOSA-N
XLogP4.12
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide (CID 162662990) is 4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1.
What is the InChIKey of 4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide?
The InChIKey is WOSCFDBVQAKFEG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F3N6O2S/c25-24(26,27)20-13-31-23(32-16-2-1-9-29-11-16)33-22(20)19-12-30-21-10-15(5-8-18(19)21)14-3-6-17(7-4-14)36(28,34)35/h3-8,10,12-13,16,29-30H,1-2,9,11H2,(H2,28,34,35)(H,31,32,33)/t16-/m0/s1.
What are the key properties of 4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide?
4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide has a molecular weight of 516.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide is sourced from PubChem (CID 162662990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).