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

C20H23F3N6O2S — CID 142751796

IUPACN,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C20H23F3N6O2S/c1-29(2)32(30,31)13-5-6-14-15(10-25-17(14)8-13)18-16(20(21,22)23)11-26-19(28-18)27-12-4-3-7-24-9-12/h5-6,8,10-12,24-25H,3-4,7,9H2,1-2H3,(H,26,27,28)/t12-/m0/s1
InChIKeyJYGHIHQUUSIMSX-LBPRGKRZSA-N
MW468.51 g/mol
LogP3.06
Rot. Bonds5

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

N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide (PubChem CID 142751796) has the molecular formula C20H23F3N6O2S and a molecular weight of 468.51 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide
PubChem CID142751796
Molecular FormulaC20H23F3N6O2S
Molecular Weight468.51 g/mol
Exact Mass468.16
IUPAC NameN,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C20H23F3N6O2S/c1-29(2)32(30,31)13-5-6-14-15(10-25-17(14)8-13)18-16(20(21,22)23)11-26-19(28-18)27-12-4-3-7-24-9-12/h5-6,8,10-12,24-25H,3-4,7,9H2,1-2H3,(H,26,27,28)/t12-/m0/s1
InChIKeyJYGHIHQUUSIMSX-LBPRGKRZSA-N
XLogP3.06
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 156631275
(S)-6-(3-cyano-6-ethyl-5-fluoro-1-(pyrimidin-2-yl)-1H-indol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 66731056
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 54675501
1-(Benzenesulfonyl)-4-piperazin-1-ylpyrrolo[3,2-c]pyridine
CID 67156504
N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67995956
N-methyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996291
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-methyl-3-[[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 70649110
1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469115
N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751812
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide?
The IUPAC name of N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide (CID 142751796) is N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide?
The InChIKey is JYGHIHQUUSIMSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23F3N6O2S/c1-29(2)32(30,31)13-5-6-14-15(10-25-17(14)8-13)18-16(20(21,22)23)11-26-19(28-18)27-12-4-3-7-24-9-12/h5-6,8,10-12,24-25H,3-4,7,9H2,1-2H3,(H,26,27,28)/t12-/m0/s1.
What are the key properties of N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide?
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide has a molecular weight of 468.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-sulfonamide is sourced from PubChem (CID 142751796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).