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

C37H34F3N7O5S — CID 162491579

IUPACbenzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESCc1noc(C)c1-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/C37H34F3N7O5S/c1-22-14-15-26(19-46(22)36(48)51-21-25-10-6-4-7-11-25)42-35-41-18-30(37(38,39)40)33(44-35)29-20-47(53(49,50)27-12-8-5-9-13-27)34-28(29)16-17-31(43-34)32-23(2)45-52-24(32)3/h4-13,16-18,20,22,26H,14-15,19,21H2,1-3H3,(H,41,42,44)/t22-,26-/m1/s1
InChIKeyKDQQEYGYVDCTKJ-ATIYNZHBSA-N
MW745.78 g/mol
LogP7.62
Rot. Bonds8

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

benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 162491579) has the molecular formula C37H34F3N7O5S and a molecular weight of 745.78 g/mol. Its IUPAC name is benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-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 (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
PubChem CID162491579
Molecular FormulaC37H34F3N7O5S
Molecular Weight745.78 g/mol
Exact Mass745.23
IUPAC Namebenzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESCc1noc(C)c1-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/C37H34F3N7O5S/c1-22-14-15-26(19-46(22)36(48)51-21-25-10-6-4-7-11-25)42-35-41-18-30(37(38,39)40)33(44-35)29-20-47(53(49,50)27-12-8-5-9-13-27)34-28(29)16-17-31(43-34)32-23(2)45-52-24(32)3/h4-13,16-18,20,22,26H,14-15,19,21H2,1-3H3,(H,41,42,44)/t22-,26-/m1/s1
InChIKeyKDQQEYGYVDCTKJ-ATIYNZHBSA-N
XLogP7.62
TPSA145.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.78
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-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 (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-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 (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate (CID 162491579) is benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-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 (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-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 (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate is Cc1noc(C)c1-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 (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-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 KDQQEYGYVDCTKJ-ATIYNZHBSA-N. The full InChI is InChI=1S/C37H34F3N7O5S/c1-22-14-15-26(19-46(22)36(48)51-21-25-10-6-4-7-11-25)42-35-41-18-30(37(38,39)40)33(44-35)29-20-47(53(49,50)27-12-8-5-9-13-27)34-28(29)16-17-31(43-34)32-23(2)45-52-24(32)3/h4-13,16-18,20,22,26H,14-15,19,21H2,1-3H3,(H,41,42,44)/t22-,26-/m1/s1.
What are the key properties of benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-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 745.78 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-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 162491579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).