tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

C32H34F3N7O4S — CID 59414400

IUPACtert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H](C)C4CCN(C(=O)OC(C)(C)C)CC4)ncc3C#N)c3cc(C(F)(F)F)cnc32)cc1
InChIInChI=1S/C32H34F3N7O4S/c1-19-6-8-24(9-7-19)47(44,45)42-18-26(25-14-23(32(33,34)35)17-37-28(25)42)27-22(15-36)16-38-29(40-27)39-20(2)21-10-12-41(13-11-21)30(43)46-31(3,4)5/h6-9,14,16-18,20-21H,10-13H2,1-5H3,(H,38,39,40)/t20-/m1/s1
InChIKeyILUSHXMHJJXUKK-HXUWFJFHSA-N
MW669.73 g/mol
LogP6.38
Rot. Bonds6

About tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 59414400) has the molecular formula C32H34F3N7O4S and a molecular weight of 669.73 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID59414400
Molecular FormulaC32H34F3N7O4S
Molecular Weight669.73 g/mol
Exact Mass669.23
IUPAC Nametert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H](C)C4CCN(C(=O)OC(C)(C)C)CC4)ncc3C#N)c3cc(C(F)(F)F)cnc32)cc1
InChIInChI=1S/C32H34F3N7O4S/c1-19-6-8-24(9-7-19)47(44,45)42-18-26(25-14-23(32(33,34)35)17-37-28(25)42)27-22(15-36)16-38-29(40-27)39-20(2)21-10-12-41(13-11-21)30(43)46-31(3,4)5/h6-9,14,16-18,20-21H,10-13H2,1-5H3,(H,38,39,40)/t20-/m1/s1
InChIKeyILUSHXMHJJXUKK-HXUWFJFHSA-N
XLogP6.38
TPSA143.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 59414400) is tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H](C)C4CCN(C(=O)OC(C)(C)C)CC4)ncc3C#N)c3cc(C(F)(F)F)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is ILUSHXMHJJXUKK-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H34F3N7O4S/c1-19-6-8-24(9-7-19)47(44,45)42-18-26(25-14-23(32(33,34)35)17-37-28(25)42)27-22(15-36)16-38-29(40-27)39-20(2)21-10-12-41(13-11-21)30(43)46-31(3,4)5/h6-9,14,16-18,20-21H,10-13H2,1-5H3,(H,38,39,40)/t20-/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 669.73 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59414400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).