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

C29H29BrF3N5O4S — CID 139331597

IUPACtert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(Br)ccc34)n2)C1
InChIInChI=1S/C29H29BrF3N5O4S/c1-28(2,3)42-27(39)37-13-7-8-19(16-37)35-26-34-15-23(29(31,32)33)25(36-26)22-17-38(24-14-18(30)11-12-21(22)24)43(40,41)20-9-5-4-6-10-20/h4-6,9-12,14-15,17,19H,7-8,13,16H2,1-3H3,(H,34,35,36)/t19-/m0/s1
InChIKeyBUFKJCXRFWYVOP-IBGZPJMESA-N
MW680.55 g/mol
LogP6.93
Rot. Bonds5

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

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 139331597) has the molecular formula C29H29BrF3N5O4S and a molecular weight of 680.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID139331597
Molecular FormulaC29H29BrF3N5O4S
Molecular Weight680.55 g/mol
Exact Mass679.11
IUPAC Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(Br)ccc34)n2)C1
InChIInChI=1S/C29H29BrF3N5O4S/c1-28(2,3)42-27(39)37-13-7-8-19(16-37)35-26-34-15-23(29(31,32)33)25(36-26)22-17-38(24-14-18(30)11-12-21(22)24)43(40,41)20-9-5-4-6-10-20/h4-6,9-12,14-15,17,19H,7-8,13,16H2,1-3H3,(H,34,35,36)/t19-/m0/s1
InChIKeyBUFKJCXRFWYVOP-IBGZPJMESA-N
XLogP6.93
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.55
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 139331597) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(Br)ccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is BUFKJCXRFWYVOP-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29BrF3N5O4S/c1-28(2,3)42-27(39)37-13-7-8-19(16-37)35-26-34-15-23(29(31,32)33)25(36-26)22-17-38(24-14-18(30)11-12-21(22)24)43(40,41)20-9-5-4-6-10-20/h4-6,9-12,14-15,17,19H,7-8,13,16H2,1-3H3,(H,34,35,36)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 680.55 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139331597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).