4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide

C27H27F2N9O2 — CID 67391459

IUPAC4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccccc3OC(F)F)CC2)C1
InChIInChI=1S/C27H27F2N9O2/c28-25(29)40-22-4-2-1-3-21(22)35-26(39)36-11-6-19(7-12-36)37-15-27(16-37,8-9-30)38-14-18(13-34-38)23-20-5-10-31-24(20)33-17-32-23/h1-5,10,13-14,17,19,25H,6-8,11-12,15-16H2,(H,35,39)(H,31,32,33)
InChIKeyVXYCTOFEULUKFX-UHFFFAOYSA-N
MW547.57 g/mol
LogP4.04
Rot. Bonds7

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide (PubChem CID 67391459) has the molecular formula C27H27F2N9O2 and a molecular weight of 547.57 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide
PubChem CID67391459
Molecular FormulaC27H27F2N9O2
Molecular Weight547.57 g/mol
Exact Mass547.23
IUPAC Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccccc3OC(F)F)CC2)C1
InChIInChI=1S/C27H27F2N9O2/c28-25(29)40-22-4-2-1-3-21(22)35-26(39)36-11-6-19(7-12-36)37-15-27(16-37,8-9-30)38-14-18(13-34-38)23-20-5-10-31-24(20)33-17-32-23/h1-5,10,13-14,17,19,25H,6-8,11-12,15-16H2,(H,35,39)(H,31,32,33)
InChIKeyVXYCTOFEULUKFX-UHFFFAOYSA-N
XLogP4.04
TPSA127.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide (CID 67391459) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccccc3OC(F)F)CC2)C1.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide?
The InChIKey is VXYCTOFEULUKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N9O2/c28-25(29)40-22-4-2-1-3-21(22)35-26(39)36-11-6-19(7-12-36)37-15-27(16-37,8-9-30)38-14-18(13-34-38)23-20-5-10-31-24(20)33-17-32-23/h1-5,10,13-14,17,19,25H,6-8,11-12,15-16H2,(H,35,39)(H,31,32,33).
What are the key properties of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide?
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide has a molecular weight of 547.57 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 67391459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).