3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol

C24H29F3N6O3S — CID 162643610

IUPAC3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol
SMILESCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(=O)(=O)N5CCC(C)(O)C5)ccc34)n2)C1
InChIInChI=1S/C24H29F3N6O3S/c1-23(34)7-9-33(14-23)37(35,36)16-5-6-17-18(11-28-20(17)10-16)21-19(24(25,26)27)12-29-22(31-21)30-15-4-3-8-32(2)13-15/h5-6,10-12,15,28,34H,3-4,7-9,13-14H2,1-2H3,(H,29,30,31)/t15-,23?/m0/s1
InChIKeyMVGDWWDXFJNLNG-NGMICRHFSA-N
MW538.60 g/mol
LogP3.30
Rot. Bonds5

About 3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol

3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol (PubChem CID 162643610) has the molecular formula C24H29F3N6O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol
PubChem CID162643610
Molecular FormulaC24H29F3N6O3S
Molecular Weight538.60 g/mol
Exact Mass538.20
IUPAC Name3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol
SMILESCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(=O)(=O)N5CCC(C)(O)C5)ccc34)n2)C1
InChIInChI=1S/C24H29F3N6O3S/c1-23(34)7-9-33(14-23)37(35,36)16-5-6-17-18(11-28-20(17)10-16)21-19(24(25,26)27)12-29-22(31-21)30-15-4-3-8-32(2)13-15/h5-6,10-12,15,28,34H,3-4,7-9,13-14H2,1-2H3,(H,29,30,31)/t15-,23?/m0/s1
InChIKeyMVGDWWDXFJNLNG-NGMICRHFSA-N
XLogP3.30
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol?
The IUPAC name of 3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol (CID 162643610) is 3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol?
The canonical SMILES for 3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol is CN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(=O)(=O)N5CCC(C)(O)C5)ccc34)n2)C1.
What is the InChIKey of 3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol?
The InChIKey is MVGDWWDXFJNLNG-NGMICRHFSA-N. The full InChI is InChI=1S/C24H29F3N6O3S/c1-23(34)7-9-33(14-23)37(35,36)16-5-6-17-18(11-28-20(17)10-16)21-19(24(25,26)27)12-29-22(31-21)30-15-4-3-8-32(2)13-15/h5-6,10-12,15,28,34H,3-4,7-9,13-14H2,1-2H3,(H,29,30,31)/t15-,23?/m0/s1.
What are the key properties of 3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol?
3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol has a molecular weight of 538.60 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]sulfonyl]pyrrolidin-3-ol is sourced from PubChem (CID 162643610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).