1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide

C29H29F3N8O3S — CID 170393452

IUPAC1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
SMILESCN1CCC(c2ccc(Oc3nc(NS(=O)(=O)c4cnn(C)c4)nc(-c4cccc5cnn(C)c45)c3C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H29F3N8O3S/c1-38-13-11-19(12-14-38)18-7-9-21(10-8-18)43-27-24(29(30,31)32)25(23-6-4-5-20-15-34-40(3)26(20)23)35-28(36-27)37-44(41,42)22-16-33-39(2)17-22/h4-10,15-17,19H,11-14H2,1-3H3,(H,35,36,37)
InChIKeyJAWNHADGAISCSQ-UHFFFAOYSA-N
MW626.67 g/mol
LogP5.18
Rot. Bonds7

About 1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide

1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide (PubChem CID 170393452) has the molecular formula C29H29F3N8O3S and a molecular weight of 626.67 g/mol. Its IUPAC name is 1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
PubChem CID170393452
Molecular FormulaC29H29F3N8O3S
Molecular Weight626.67 g/mol
Exact Mass626.20
IUPAC Name1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
SMILESCN1CCC(c2ccc(Oc3nc(NS(=O)(=O)c4cnn(C)c4)nc(-c4cccc5cnn(C)c45)c3C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H29F3N8O3S/c1-38-13-11-19(12-14-38)18-7-9-21(10-8-18)43-27-24(29(30,31)32)25(23-6-4-5-20-15-34-40(3)26(20)23)35-28(36-27)37-44(41,42)22-16-33-39(2)17-22/h4-10,15-17,19H,11-14H2,1-3H3,(H,35,36,37)
InChIKeyJAWNHADGAISCSQ-UHFFFAOYSA-N
XLogP5.18
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-(3-chloro-2-methylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393466
N-[4-(2,4-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393476
1-methyl-N-[4-(2-methylphenyl)-6-[3-(1-methylpiperidin-4-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163247757
1-methyl-N-[4-(2-methylphenyl)-6-[4-(1-methylpiperidin-3-yl)phenoxy]-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfinamide
CID 163247246
N-methyl-4-[5-methyl-6-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxybenzamide
CID 163246990
N-[5-chloro-4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247437
1-methyl-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)-5-propylpyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163246988
N-methyl-3-[5-methyl-6-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxybenzamide
CID 163246961
N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-[2-(2-methylpropoxy)phenyl]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247110
1-(4-cyclopropyl-2-pyridinyl)-N-(1-methylindazol-7-yl)pyrazole-4-sulfonamide
CID 170969364
N-[4-chloro-5-(difluoromethyl)-6-(2-methylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247809
N-[4-chloro-5-methoxy-6-(2-methylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247125

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide (CID 170393452) is 1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide is CN1CCC(c2ccc(Oc3nc(NS(=O)(=O)c4cnn(C)c4)nc(-c4cccc5cnn(C)c45)c3C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?
The InChIKey is JAWNHADGAISCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O3S/c1-38-13-11-19(12-14-38)18-7-9-21(10-8-18)43-27-24(29(30,31)32)25(23-6-4-5-20-15-34-40(3)26(20)23)35-28(36-27)37-44(41,42)22-16-33-39(2)17-22/h4-10,15-17,19H,11-14H2,1-3H3,(H,35,36,37).
What are the key properties of 1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?
1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide has a molecular weight of 626.67 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(1-methylindazol-7-yl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 170393452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).