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

C33H38F3N7O5S — CID 167145442

IUPACtert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC[C@H]1COCCN1c1ccc2c(-c3nc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C33H38F3N7O5S/c1-21-20-47-16-15-42(21)27-13-12-24-25(19-43(29(24)39-27)49(45,46)23-10-6-5-7-11-23)28-26(33(34,35)36)17-37-30(40-28)38-22-9-8-14-41(18-22)31(44)48-32(2,3)4/h5-7,10-13,17,19,21-22H,8-9,14-16,18,20H2,1-4H3,(H,37,38,40)/t21-,22+/m0/s1
InChIKeyWMRHUCHQWUCXQX-FCHUYYIVSA-N
MW701.77 g/mol
LogP5.79
Rot. Bonds6

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

tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 167145442) has the molecular formula C33H38F3N7O5S and a molecular weight of 701.77 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID167145442
Molecular FormulaC33H38F3N7O5S
Molecular Weight701.77 g/mol
Exact Mass701.26
IUPAC Nametert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC[C@H]1COCCN1c1ccc2c(-c3nc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C33H38F3N7O5S/c1-21-20-47-16-15-42(21)27-13-12-24-25(19-43(29(24)39-27)49(45,46)23-10-6-5-7-11-23)28-26(33(34,35)36)17-37-30(40-28)38-22-9-8-14-41(18-22)31(44)48-32(2,3)4/h5-7,10-13,17,19,21-22H,8-9,14-16,18,20H2,1-4H3,(H,37,38,40)/t21-,22+/m0/s1
InChIKeyWMRHUCHQWUCXQX-FCHUYYIVSA-N
XLogP5.79
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.77
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 167145442) is tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is C[C@H]1COCCN1c1ccc2c(-c3nc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is WMRHUCHQWUCXQX-FCHUYYIVSA-N. The full InChI is InChI=1S/C33H38F3N7O5S/c1-21-20-47-16-15-42(21)27-13-12-24-25(19-43(29(24)39-27)49(45,46)23-10-6-5-7-11-23)28-26(33(34,35)36)17-37-30(40-28)38-22-9-8-14-41(18-22)31(44)48-32(2,3)4/h5-7,10-13,17,19,21-22H,8-9,14-16,18,20H2,1-4H3,(H,37,38,40)/t21-,22+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 701.77 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 167145442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).