2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone

C28H37FN4O4 — CID 90116115

IUPAC2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(CC(=O)N4CCOCC4)cc3F)CC2)nc1
InChIInChI=1S/C28H37FN4O4/c1-35-17-21-15-30-28(31-16-21)33-6-4-22(5-7-33)25-14-24(25)19-37-18-23-3-2-20(12-26(23)29)13-27(34)32-8-10-36-11-9-32/h2-3,12,15-16,22,24-25H,4-11,13-14,17-19H2,1H3/t24-,25+/m0/s1
InChIKeyWTZUDEIFULEFJN-LOSJGSFVSA-N
MW512.63 g/mol
LogP3.23
Rot. Bonds10

About 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone

2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone (PubChem CID 90116115) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone
PubChem CID90116115
Molecular FormulaC28H37FN4O4
Molecular Weight512.63 g/mol
Exact Mass512.28
IUPAC Name2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(CC(=O)N4CCOCC4)cc3F)CC2)nc1
InChIInChI=1S/C28H37FN4O4/c1-35-17-21-15-30-28(31-16-21)33-6-4-22(5-7-33)25-14-24(25)19-37-18-23-3-2-20(12-26(23)29)13-27(34)32-8-10-36-11-9-32/h2-3,12,15-16,22,24-25H,4-11,13-14,17-19H2,1H3/t24-,25+/m0/s1
InChIKeyWTZUDEIFULEFJN-LOSJGSFVSA-N
XLogP3.23
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone (CID 90116115) is 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone is COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(CC(=O)N4CCOCC4)cc3F)CC2)nc1.
What is the InChIKey of 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone?
The InChIKey is WTZUDEIFULEFJN-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H37FN4O4/c1-35-17-21-15-30-28(31-16-21)33-6-4-22(5-7-33)25-14-24(25)19-37-18-23-3-2-20(12-26(23)29)13-27(34)32-8-10-36-11-9-32/h2-3,12,15-16,22,24-25H,4-11,13-14,17-19H2,1H3/t24-,25+/m0/s1.
What are the key properties of 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone?
2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone has a molecular weight of 512.63 g/mol, XLogP of 3.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 90116115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).