(3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate

C27H26F2N8O2 — CID 53379567

IUPAC(3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCc3cc(F)cc(F)c3)CC2)C1
InChIInChI=1S/C27H26F2N8O2/c28-20-9-18(10-21(29)11-20)14-39-26(38)35-7-2-22(3-8-35)36-15-27(16-36,4-5-30)37-13-19(12-34-37)24-23-1-6-31-25(23)33-17-32-24/h1,6,9-13,17,22H,2-4,7-8,14-16H2,(H,31,32,33)
InChIKeyNGMZDEADJNNQBR-UHFFFAOYSA-N
MW532.56 g/mol
LogP3.83
Rot. Bonds6

About (3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate

(3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 53379567) has the molecular formula C27H26F2N8O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID53379567
Molecular FormulaC27H26F2N8O2
Molecular Weight532.56 g/mol
Exact Mass532.21
IUPAC Name(3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCc3cc(F)cc(F)c3)CC2)C1
InChIInChI=1S/C27H26F2N8O2/c28-20-9-18(10-21(29)11-20)14-39-26(38)35-7-2-22(3-8-35)36-15-27(16-36,4-5-30)37-13-19(12-34-37)24-23-1-6-31-25(23)33-17-32-24/h1,6,9-13,17,22H,2-4,7-8,14-16H2,(H,31,32,33)
InChIKeyNGMZDEADJNNQBR-UHFFFAOYSA-N
XLogP3.83
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of (3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (CID 53379567) is (3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)OCc3cc(F)cc(F)c3)CC2)C1.
What is the InChIKey of (3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is NGMZDEADJNNQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O2/c28-20-9-18(10-21(29)11-20)14-39-26(38)35-7-2-22(3-8-35)36-15-27(16-36,4-5-30)37-13-19(12-34-37)24-23-1-6-31-25(23)33-17-32-24/h1,6,9-13,17,22H,2-4,7-8,14-16H2,(H,31,32,33).
What are the key properties of (3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
(3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 532.56 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)methyl 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53379567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).