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

C33H28F3N7O4S — CID 162491519

IUPACbenzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[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(C#N)ccc34)n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H28F3N7O4S/c1-21-12-13-24(18-42(21)32(44)47-20-22-8-4-2-5-9-22)40-31-38-17-28(33(34,35)36)29(41-31)27-19-43(30-26(27)15-14-23(16-37)39-30)48(45,46)25-10-6-3-7-11-25/h2-11,14-15,17,19,21,24H,12-13,18,20H2,1H3,(H,38,40,41)/t21-,24-/m1/s1
InChIKeyRHFSDMQVNXPBND-ZJSXRUAMSA-N
MW675.69 g/mol
LogP6.22
Rot. Bonds7

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

benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 162491519) has the molecular formula C33H28F3N7O4S and a molecular weight of 675.69 g/mol. Its IUPAC name is benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[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-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
PubChem CID162491519
Molecular FormulaC33H28F3N7O4S
Molecular Weight675.69 g/mol
Exact Mass675.19
IUPAC Namebenzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[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(C#N)ccc34)n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H28F3N7O4S/c1-21-12-13-24(18-42(21)32(44)47-20-22-8-4-2-5-9-22)40-31-38-17-28(33(34,35)36)29(41-31)27-19-43(30-26(27)15-14-23(16-37)39-30)48(45,46)25-10-6-3-7-11-25/h2-11,14-15,17,19,21,24H,12-13,18,20H2,1H3,(H,38,40,41)/t21-,24-/m1/s1
InChIKeyRHFSDMQVNXPBND-ZJSXRUAMSA-N
XLogP6.22
TPSA143.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.69
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[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-cyanopyrrolo[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-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate (CID 162491519) is benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[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-cyanopyrrolo[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-cyanopyrrolo[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(C#N)ccc34)n2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is RHFSDMQVNXPBND-ZJSXRUAMSA-N. The full InChI is InChI=1S/C33H28F3N7O4S/c1-21-12-13-24(18-42(21)32(44)47-20-22-8-4-2-5-9-22)40-31-38-17-28(33(34,35)36)29(41-31)27-19-43(30-26(27)15-14-23(16-37)39-30)48(45,46)25-10-6-3-7-11-25/h2-11,14-15,17,19,21,24H,12-13,18,20H2,1H3,(H,38,40,41)/t21-,24-/m1/s1.
What are the key properties of benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 675.69 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 162491519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).