(4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate

C28H29F2N5O4S — CID 162371483

IUPAC(4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3ncnc4c3ccn4S(=O)(=O)Cc3ccccc3)C(F)(F)C2)cc1
InChIInChI=1S/C28H29F2N5O4S/c1-20-7-9-21(10-8-20)16-39-27(36)34-13-11-23(28(29,30)18-34)15-31-25-24-12-14-35(26(24)33-19-32-25)40(37,38)17-22-5-3-2-4-6-22/h2-10,12,14,19,23H,11,13,15-18H2,1H3,(H,31,32,33)/t23-/m1/s1
InChIKeyKMOPSGIIBBORIY-HSZRJFAPSA-N
MW569.63 g/mol
LogP4.82
Rot. Bonds8

About (4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate

(4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 162371483) has the molecular formula C28H29F2N5O4S and a molecular weight of 569.63 g/mol. Its IUPAC name is (4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID162371483
Molecular FormulaC28H29F2N5O4S
Molecular Weight569.63 g/mol
Exact Mass569.19
IUPAC Name(4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3ncnc4c3ccn4S(=O)(=O)Cc3ccccc3)C(F)(F)C2)cc1
InChIInChI=1S/C28H29F2N5O4S/c1-20-7-9-21(10-8-20)16-39-27(36)34-13-11-23(28(29,30)18-34)15-31-25-24-12-14-35(26(24)33-19-32-25)40(37,38)17-22-5-3-2-4-6-22/h2-10,12,14,19,23H,11,13,15-18H2,1H3,(H,31,32,33)/t23-/m1/s1
InChIKeyKMOPSGIIBBORIY-HSZRJFAPSA-N
XLogP4.82
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 145200383
(4-methylphenyl)methyl 3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554650
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554649
benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118906723
(4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554617
[4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134542888
(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542560
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid
CID 134543454
(4-ethenylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
CID 163928752
2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 175189314
benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 175398189
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate
CID 86706473

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate (CID 162371483) is (4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@H](CNc3ncnc4c3ccn4S(=O)(=O)Cc3ccccc3)C(F)(F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is KMOPSGIIBBORIY-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29F2N5O4S/c1-20-7-9-21(10-8-20)16-39-27(36)34-13-11-23(28(29,30)18-34)15-31-25-24-12-14-35(26(24)33-19-32-25)40(37,38)17-22-5-3-2-4-6-22/h2-10,12,14,19,23H,11,13,15-18H2,1H3,(H,31,32,33)/t23-/m1/s1.
What are the key properties of (4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
(4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 569.63 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 162371483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).