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

C32H32F3N7O6S — CID 162491516

IUPACtert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C32H32F3N7O6S/c1-18-24(17-47-40-18)26-11-10-22-23(16-42(28(22)38-26)49(45,46)21-8-6-5-7-9-21)27-25(32(33,34)35)13-36-29(39-27)37-19-12-20(43)15-41(14-19)30(44)48-31(2,3)4/h5-11,13,16-17,19-20,43H,12,14-15H2,1-4H3,(H,36,37,39)/t19-,20+/m0/s1
InChIKeyNEALBXLOSIHQKH-VQTJNVASSA-N
MW699.71 g/mol
LogP5.49
Rot. Bonds6

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

tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate (PubChem CID 162491516) has the molecular formula C32H32F3N7O6S and a molecular weight of 699.71 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate
PubChem CID162491516
Molecular FormulaC32H32F3N7O6S
Molecular Weight699.71 g/mol
Exact Mass699.21
IUPAC Nametert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C32H32F3N7O6S/c1-18-24(17-47-40-18)26-11-10-22-23(16-42(28(22)38-26)49(45,46)21-8-6-5-7-9-21)27-25(32(33,34)35)13-36-29(39-27)37-19-12-20(43)15-41(14-19)30(44)48-31(2,3)4/h5-11,13,16-17,19-20,43H,12,14-15H2,1-4H3,(H,36,37,39)/t19-,20+/m0/s1
InChIKeyNEALBXLOSIHQKH-VQTJNVASSA-N
XLogP5.49
TPSA165.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.71
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate (CID 162491516) is tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate is Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate?
The InChIKey is NEALBXLOSIHQKH-VQTJNVASSA-N. The full InChI is InChI=1S/C32H32F3N7O6S/c1-18-24(17-47-40-18)26-11-10-22-23(16-42(28(22)38-26)49(45,46)21-8-6-5-7-9-21)27-25(32(33,34)35)13-36-29(39-27)37-19-12-20(43)15-41(14-19)30(44)48-31(2,3)4/h5-11,13,16-17,19-20,43H,12,14-15H2,1-4H3,(H,36,37,39)/t19-,20+/m0/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate has a molecular weight of 699.71 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 162491516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).