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

C24H23F3N6O2S — CID 162673062

IUPAC3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIInChI=1S/C24H23F3N6O2S/c25-24(26,27)20-13-31-23(32-16-4-2-8-29-11-16)33-22(20)19-12-30-21-10-15(6-7-18(19)21)14-3-1-5-17(9-14)36(28,34)35/h1,3,5-7,9-10,12-13,16,29-30H,2,4,8,11H2,(H2,28,34,35)(H,31,32,33)/t16-/m0/s1
InChIKeyZRYDQZBXQILIHI-INIZCTEOSA-N
MW516.55 g/mol
LogP4.12
Rot. Bonds5

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

3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide (PubChem CID 162673062) has the molecular formula C24H23F3N6O2S and a molecular weight of 516.55 g/mol. Its IUPAC name is 3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide
PubChem CID162673062
Molecular FormulaC24H23F3N6O2S
Molecular Weight516.55 g/mol
Exact Mass516.16
IUPAC Name3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIInChI=1S/C24H23F3N6O2S/c25-24(26,27)20-13-31-23(32-16-4-2-8-29-11-16)33-22(20)19-12-30-21-10-15(6-7-18(19)21)14-3-1-5-17(9-14)36(28,34)35/h1,3,5-7,9-10,12-13,16,29-30H,2,4,8,11H2,(H2,28,34,35)(H,31,32,33)/t16-/m0/s1
InChIKeyZRYDQZBXQILIHI-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 3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide?
The IUPAC name of 3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide (CID 162673062) is 3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide.
What is the SMILES notation for 3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide?
The canonical SMILES for 3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1.
What is the InChIKey of 3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide?
The InChIKey is ZRYDQZBXQILIHI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F3N6O2S/c25-24(26,27)20-13-31-23(32-16-4-2-8-29-11-16)33-22(20)19-12-30-21-10-15(6-7-18(19)21)14-3-1-5-17(9-14)36(28,34)35/h1,3,5-7,9-10,12-13,16,29-30H,2,4,8,11H2,(H2,28,34,35)(H,31,32,33)/t16-/m0/s1.
What are the key properties of 3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide?
3-[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 3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzenesulfonamide is sourced from PubChem (CID 162673062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).