(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate

C21H21F3N4O2 — CID 147518639

IUPAC(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CC[C@H](CCc2ncc3c(n2)CN=C3)C(F)(F)C1
InChIInChI=1S/C21H21F3N4O2/c22-17-4-1-14(2-5-17)12-30-20(29)28-8-7-16(21(23,24)13-28)3-6-19-26-10-15-9-25-11-18(15)27-19/h1-2,4-5,9-10,16H,3,6-8,11-13H2/t16-/m0/s1
InChIKeyFKSMUSRMFMGKIJ-INIZCTEOSA-N
MW418.42 g/mol
LogP3.77
Rot. Bonds5

About (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate

(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate (PubChem CID 147518639) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
PubChem CID147518639
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CC[C@H](CCc2ncc3c(n2)CN=C3)C(F)(F)C1
InChIInChI=1S/C21H21F3N4O2/c22-17-4-1-14(2-5-17)12-30-20(29)28-8-7-16(21(23,24)13-28)3-6-19-26-10-15-9-25-11-18(15)27-19/h1-2,4-5,9-10,16H,3,6-8,11-13H2/t16-/m0/s1
InChIKeyFKSMUSRMFMGKIJ-INIZCTEOSA-N
XLogP3.77
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
CID 161191497
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate;methanesulfonic acid
CID 134543454
(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542560
[4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134542888
(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
(4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554617
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
(4-ethenylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
CID 163928752
(4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 145200383
3,3-difluoro-N-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]-4-hydroxypiperidine-1-carboxamide
CID 136553193
benzyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 97297451

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate (CID 147518639) is (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate is O=C(OCc1ccc(F)cc1)N1CC[C@H](CCc2ncc3c(n2)CN=C3)C(F)(F)C1.
What is the InChIKey of (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is FKSMUSRMFMGKIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-17-4-1-14(2-5-17)12-30-20(29)28-8-7-16(21(23,24)13-28)3-6-19-26-10-15-9-25-11-18(15)27-19/h1-2,4-5,9-10,16H,3,6-8,11-13H2/t16-/m0/s1.
What are the key properties of (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate?
(4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 418.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 147518639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).