N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide

C19H21F3N6O2S — CID 145444039

IUPACN-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C19H21F3N6O2S/c1-23-31(29,30)12-4-5-13-14(9-25-16(13)7-12)17-15(19(20,21)22)10-26-18(28-17)27-11-3-2-6-24-8-11/h4-5,7,9-11,23-25H,2-3,6,8H2,1H3,(H,26,27,28)/t11-/m0/s1
InChIKeyYOKJZKNQSMSTEA-NSHDSACASA-N
MW454.48 g/mol
LogP2.72
Rot. Bonds5

About N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide

N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide (PubChem CID 145444039) has the molecular formula C19H21F3N6O2S and a molecular weight of 454.48 g/mol. Its IUPAC name is N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide.

Molecular Properties

Compound NameN-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide
PubChem CID145444039
Molecular FormulaC19H21F3N6O2S
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC NameN-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C19H21F3N6O2S/c1-23-31(29,30)12-4-5-13-14(9-25-16(13)7-12)17-15(19(20,21)22)10-26-18(28-17)27-11-3-2-6-24-8-11/h4-5,7,9-11,23-25H,2-3,6,8H2,1H3,(H,26,27,28)/t11-/m0/s1
InChIKeyYOKJZKNQSMSTEA-NSHDSACASA-N
XLogP2.72
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide?
The IUPAC name of N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide (CID 145444039) is N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide.
What is the SMILES notation for N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide?
The canonical SMILES for N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide is CNS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide?
The InChIKey is YOKJZKNQSMSTEA-NSHDSACASA-N. The full InChI is InChI=1S/C19H21F3N6O2S/c1-23-31(29,30)12-4-5-13-14(9-25-16(13)7-12)17-15(19(20,21)22)10-26-18(28-17)27-11-3-2-6-24-8-11/h4-5,7,9-11,23-25H,2-3,6,8H2,1H3,(H,26,27,28)/t11-/m0/s1.
What are the key properties of N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide?
N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide has a molecular weight of 454.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide is sourced from PubChem (CID 145444039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).