1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

C27H34F2N4O3 — CID 123401204

IUPAC1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
SMILESCOCc1cnc(N2CCC(C3CC3CCOc3cc(F)c(CC(=O)N4CCC4)c(F)c3)CC2)nc1
InChIInChI=1S/C27H34F2N4O3/c1-35-17-18-15-30-27(31-16-18)33-8-3-19(4-9-33)22-11-20(22)5-10-36-21-12-24(28)23(25(29)13-21)14-26(34)32-6-2-7-32/h12-13,15-16,19-20,22H,2-11,14,17H2,1H3
InChIKeyQWNGDOXELSIKNT-UHFFFAOYSA-N
MW500.59 g/mol
LogP4.00
Rot. Bonds10

About 1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (PubChem CID 123401204) has the molecular formula C27H34F2N4O3 and a molecular weight of 500.59 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
PubChem CID123401204
Molecular FormulaC27H34F2N4O3
Molecular Weight500.59 g/mol
Exact Mass500.26
IUPAC Name1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
SMILESCOCc1cnc(N2CCC(C3CC3CCOc3cc(F)c(CC(=O)N4CCC4)c(F)c3)CC2)nc1
InChIInChI=1S/C27H34F2N4O3/c1-35-17-18-15-30-27(31-16-18)33-8-3-19(4-9-33)22-11-20(22)5-10-36-21-12-24(28)23(25(29)13-21)14-26(34)32-6-2-7-32/h12-13,15-16,19-20,22H,2-11,14,17H2,1H3
InChIKeyQWNGDOXELSIKNT-UHFFFAOYSA-N
XLogP4.00
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (CID 123401204) is 1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is COCc1cnc(N2CCC(C3CC3CCOc3cc(F)c(CC(=O)N4CCC4)c(F)c3)CC2)nc1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?
The InChIKey is QWNGDOXELSIKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O3/c1-35-17-18-15-30-27(31-16-18)33-8-3-19(4-9-33)22-11-20(22)5-10-36-21-12-24(28)23(25(29)13-21)14-26(34)32-6-2-7-32/h12-13,15-16,19-20,22H,2-11,14,17H2,1H3.
What are the key properties of 1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?
1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone has a molecular weight of 500.59 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 123401204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).