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

C24H30FN3O4 — CID 86717806

IUPAC2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetic acid
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(CC(=O)O)cc3F)CC2)nc1
InChIInChI=1S/C24H30FN3O4/c1-31-13-17-11-26-24(27-12-17)28-6-4-18(5-7-28)21-10-20(21)15-32-14-19-3-2-16(8-22(19)25)9-23(29)30/h2-3,8,11-12,18,20-21H,4-7,9-10,13-15H2,1H3,(H,29,30)/t20-,21+/m0/s1
InChIKeyLHBFWTXUECLUOX-LEWJYISDSA-N
MW443.52 g/mol
LogP3.46
Rot. Bonds10

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

2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetic acid (PubChem CID 86717806) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 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]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetic acid
PubChem CID86717806
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetic acid
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(CC(=O)O)cc3F)CC2)nc1
InChIInChI=1S/C24H30FN3O4/c1-31-13-17-11-26-24(27-12-17)28-6-4-18(5-7-28)21-10-20(21)15-32-14-19-3-2-16(8-22(19)25)9-23(29)30/h2-3,8,11-12,18,20-21H,4-7,9-10,13-15H2,1H3,(H,29,30)/t20-,21+/m0/s1
InChIKeyLHBFWTXUECLUOX-LEWJYISDSA-N
XLogP3.46
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]acetic acid?
The IUPAC name of 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetic acid (CID 86717806) is 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetic acid.
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]acetic acid?
The canonical SMILES for 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetic acid is COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(CC(=O)O)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]acetic acid?
The InChIKey is LHBFWTXUECLUOX-LEWJYISDSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-31-13-17-11-26-24(27-12-17)28-6-4-18(5-7-28)21-10-20(21)15-32-14-19-3-2-16(8-22(19)25)9-23(29)30/h2-3,8,11-12,18,20-21H,4-7,9-10,13-15H2,1H3,(H,29,30)/t20-,21+/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]acetic acid?
2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetic acid has a molecular weight of 443.52 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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]acetic acid is sourced from PubChem (CID 86717806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).