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

C29H28F3N7O4S — CID 167145399

IUPACtert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(C#N)ccc34)n2)C1
InChIInChI=1S/C29H28F3N7O4S/c1-28(2,3)43-27(40)38-13-7-8-19(16-38)36-26-34-15-23(29(30,31)32)24(37-26)22-17-39(25-21(22)12-11-18(14-33)35-25)44(41,42)20-9-5-4-6-10-20/h4-6,9-12,15,17,19H,7-8,13,16H2,1-3H3,(H,34,36,37)/t19-/m1/s1
InChIKeyBCPWMHOJOMRUHD-LJQANCHMSA-N
MW627.65 g/mol
LogP5.43
Rot. Bonds5

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

tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 167145399) has the molecular formula C29H28F3N7O4S and a molecular weight of 627.65 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[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-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID167145399
Molecular FormulaC29H28F3N7O4S
Molecular Weight627.65 g/mol
Exact Mass627.19
IUPAC Nametert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(C#N)ccc34)n2)C1
InChIInChI=1S/C29H28F3N7O4S/c1-28(2,3)43-27(40)38-13-7-8-19(16-38)36-26-34-15-23(29(30,31)32)24(37-26)22-17-39(25-21(22)12-11-18(14-33)35-25)44(41,42)20-9-5-4-6-10-20/h4-6,9-12,15,17,19H,7-8,13,16H2,1-3H3,(H,34,36,37)/t19-/m1/s1
InChIKeyBCPWMHOJOMRUHD-LJQANCHMSA-N
XLogP5.43
TPSA143.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[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-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 167145399) is tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[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-cyanopyrrolo[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-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(C#N)ccc34)n2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is BCPWMHOJOMRUHD-LJQANCHMSA-N. The full InChI is InChI=1S/C29H28F3N7O4S/c1-28(2,3)43-27(40)38-13-7-8-19(16-38)36-26-34-15-23(29(30,31)32)24(37-26)22-17-39(25-21(22)12-11-18(14-33)35-25)44(41,42)20-9-5-4-6-10-20/h4-6,9-12,15,17,19H,7-8,13,16H2,1-3H3,(H,34,36,37)/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 627.65 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 167145399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).