tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate

C30H31BrF3N5O4S — CID 139331592

IUPACtert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CC1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3cc(Br)ccc23)n1
InChIInChI=1S/C30H31BrF3N5O4S/c1-18-12-13-38(28(40)43-29(2,3)4)17-24(18)36-27-35-15-23(30(32,33)34)26(37-27)22-16-39(25-14-19(31)10-11-21(22)25)44(41,42)20-8-6-5-7-9-20/h5-11,14-16,18,24H,12-13,17H2,1-4H3,(H,35,36,37)
InChIKeyYGTBYJPIGBQEHV-UHFFFAOYSA-N
MW694.57 g/mol
LogP7.17
Rot. Bonds5

About tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate

tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate (PubChem CID 139331592) has the molecular formula C30H31BrF3N5O4S and a molecular weight of 694.57 g/mol. Its IUPAC name is tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
PubChem CID139331592
Molecular FormulaC30H31BrF3N5O4S
Molecular Weight694.57 g/mol
Exact Mass693.12
IUPAC Nametert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CC1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3cc(Br)ccc23)n1
InChIInChI=1S/C30H31BrF3N5O4S/c1-18-12-13-38(28(40)43-29(2,3)4)17-24(18)36-27-35-15-23(30(32,33)34)26(37-27)22-16-39(25-14-19(31)10-11-21(22)25)44(41,42)20-8-6-5-7-9-20/h5-11,14-16,18,24H,12-13,17H2,1-4H3,(H,35,36,37)
InChIKeyYGTBYJPIGBQEHV-UHFFFAOYSA-N
XLogP7.17
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.57
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate (CID 139331592) is tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)CC1Nc1ncc(C(F)(F)F)c(-c2cn(S(=O)(=O)c3ccccc3)c3cc(Br)ccc23)n1.
What is the InChIKey of tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate?
The InChIKey is YGTBYJPIGBQEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrF3N5O4S/c1-18-12-13-38(28(40)43-29(2,3)4)17-24(18)36-27-35-15-23(30(32,33)34)26(37-27)22-16-39(25-14-19(31)10-11-21(22)25)44(41,42)20-8-6-5-7-9-20/h5-11,14-16,18,24H,12-13,17H2,1-4H3,(H,35,36,37).
What are the key properties of tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate?
tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate has a molecular weight of 694.57 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 139331592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).