4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C26H25BrF3N5O2S — CID 142751800

IUPAC4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(Br)ccc34)n2)C1
InChIInChI=1S/C26H25BrF3N5O2S/c1-2-34-12-6-7-18(15-34)32-25-31-14-22(26(28,29)30)24(33-25)21-16-35(23-13-17(27)10-11-20(21)23)38(36,37)19-8-4-3-5-9-19/h3-5,8-11,13-14,16,18H,2,6-7,12,15H2,1H3,(H,31,32,33)/t18-/m0/s1
InChIKeyNAUYBNLPUWXWER-SFHVURJKSA-N
MW608.48 g/mol
LogP6.01
Rot. Bonds6

About 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142751800) has the molecular formula C26H25BrF3N5O2S and a molecular weight of 608.48 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142751800
Molecular FormulaC26H25BrF3N5O2S
Molecular Weight608.48 g/mol
Exact Mass607.09
IUPAC Name4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(Br)ccc34)n2)C1
InChIInChI=1S/C26H25BrF3N5O2S/c1-2-34-12-6-7-18(15-34)32-25-31-14-22(26(28,29)30)24(33-25)21-16-35(23-13-17(27)10-11-20(21)23)38(36,37)19-8-4-3-5-9-19/h3-5,8-11,13-14,16,18H,2,6-7,12,15H2,1H3,(H,31,32,33)/t18-/m0/s1
InChIKeyNAUYBNLPUWXWER-SFHVURJKSA-N
XLogP6.01
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.48
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 142751800) is 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(Br)ccc34)n2)C1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NAUYBNLPUWXWER-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25BrF3N5O2S/c1-2-34-12-6-7-18(15-34)32-25-31-14-22(26(28,29)30)24(33-25)21-16-35(23-13-17(27)10-11-20(21)23)38(36,37)19-8-4-3-5-9-19/h3-5,8-11,13-14,16,18H,2,6-7,12,15H2,1H3,(H,31,32,33)/t18-/m0/s1.
What are the key properties of 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 608.48 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-[(3S)-1-ethylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142751800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).