benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate

C36H32F3N7O5S — CID 139331067

IUPACbenzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C36H32F3N7O5S/c1-22-13-14-25(18-45(22)35(47)50-20-24-9-5-3-6-10-24)41-34-40-17-30(36(37,38)39)32(43-34)28-19-46(52(48,49)26-11-7-4-8-12-26)33-27(28)15-16-31(42-33)29-21-51-44-23(29)2/h3-12,15-17,19,21-22,25H,13-14,18,20H2,1-2H3,(H,40,41,43)/t22-,25-/m0/s1
InChIKeyJNYZVXABMUKJPW-DHLKQENFSA-N
MW731.76 g/mol
LogP7.31
Rot. Bonds8

About benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate

benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 139331067) has the molecular formula C36H32F3N7O5S and a molecular weight of 731.76 g/mol. Its IUPAC name is benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
PubChem CID139331067
Molecular FormulaC36H32F3N7O5S
Molecular Weight731.76 g/mol
Exact Mass731.21
IUPAC Namebenzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C36H32F3N7O5S/c1-22-13-14-25(18-45(22)35(47)50-20-24-9-5-3-6-10-24)41-34-40-17-30(36(37,38)39)32(43-34)28-19-46(52(48,49)26-11-7-4-8-12-26)33-27(28)15-16-31(42-33)29-21-51-44-23(29)2/h3-12,15-17,19,21-22,25H,13-14,18,20H2,1-2H3,(H,40,41,43)/t22-,25-/m0/s1
InChIKeyJNYZVXABMUKJPW-DHLKQENFSA-N
XLogP7.31
TPSA145.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.76
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate (CID 139331067) is benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate is Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is JNYZVXABMUKJPW-DHLKQENFSA-N. The full InChI is InChI=1S/C36H32F3N7O5S/c1-22-13-14-25(18-45(22)35(47)50-20-24-9-5-3-6-10-24)41-34-40-17-30(36(37,38)39)32(43-34)28-19-46(52(48,49)26-11-7-4-8-12-26)33-27(28)15-16-31(42-33)29-21-51-44-23(29)2/h3-12,15-17,19,21-22,25H,13-14,18,20H2,1-2H3,(H,40,41,43)/t22-,25-/m0/s1.
What are the key properties of benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 731.76 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 139331067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).