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

C35H32F3N9O4S — CID 162491543

IUPACbenzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(-c5cnnn5C)ccc34)n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C35H32F3N9O4S/c1-22-13-14-24(19-46(22)34(48)51-21-23-9-5-3-6-10-23)41-33-39-17-28(35(36,37)38)31(43-33)27-20-47(52(49,50)25-11-7-4-8-12-25)32-26(27)15-16-29(42-32)30-18-40-44-45(30)2/h3-12,15-18,20,22,24H,13-14,19,21H2,1-2H3,(H,39,41,43)/t22-,24-/m0/s1
InChIKeyUUGWCSXDJAPMIY-UPVQGACJSA-N
MW731.76 g/mol
LogP6.15
Rot. Bonds8

About benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-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-methyltriazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 162491543) has the molecular formula C35H32F3N9O4S and a molecular weight of 731.76 g/mol. Its IUPAC name is benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-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-methyltriazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
PubChem CID162491543
Molecular FormulaC35H32F3N9O4S
Molecular Weight731.76 g/mol
Exact Mass731.23
IUPAC Namebenzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(-c5cnnn5C)ccc34)n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C35H32F3N9O4S/c1-22-13-14-24(19-46(22)34(48)51-21-23-9-5-3-6-10-23)41-33-39-17-28(35(36,37)38)31(43-33)27-20-47(52(49,50)25-11-7-4-8-12-25)32-26(27)15-16-29(42-32)30-18-40-44-45(30)2/h3-12,15-18,20,22,24H,13-14,19,21H2,1-2H3,(H,39,41,43)/t22-,24-/m0/s1
InChIKeyUUGWCSXDJAPMIY-UPVQGACJSA-N
XLogP6.15
TPSA150.02 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.76
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-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-methyltriazol-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-methyltriazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate (CID 162491543) is benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-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-methyltriazol-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-methyltriazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate is C[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(-c5cnnn5C)ccc34)n2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is UUGWCSXDJAPMIY-UPVQGACJSA-N. The full InChI is InChI=1S/C35H32F3N9O4S/c1-22-13-14-24(19-46(22)34(48)51-21-23-9-5-3-6-10-23)41-33-39-17-28(35(36,37)38)31(43-33)27-20-47(52(49,50)25-11-7-4-8-12-25)32-26(27)15-16-29(42-32)30-18-40-44-45(30)2/h3-12,15-18,20,22,24H,13-14,19,21H2,1-2H3,(H,39,41,43)/t22-,24-/m0/s1.
What are the key properties of benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-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-methyltriazol-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 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 162491543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).