4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one

C26H32F2N4O2 — CID 175812289

IUPAC4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESCC(C)(O)[C@@H]1CCN(Cc2ccnc(-c3ccc4c(c3F)CN(C3CCCNC3)C4=O)c2F)C1
InChIInChI=1S/C26H32F2N4O2/c1-26(2,34)17-8-11-31(14-17)13-16-7-10-30-24(22(16)27)20-6-5-19-21(23(20)28)15-32(25(19)33)18-4-3-9-29-12-18/h5-7,10,17-18,29,34H,3-4,8-9,11-15H2,1-2H3/t17-,18?/m1/s1
InChIKeyHNDNMWXFHHOXEY-QNSVNVJESA-N
MW470.56 g/mol
LogP3.33
Rot. Bonds5

About 4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one

4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175812289) has the molecular formula C26H32F2N4O2 and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one
PubChem CID175812289
Molecular FormulaC26H32F2N4O2
Molecular Weight470.56 g/mol
Exact Mass470.25
IUPAC Name4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESCC(C)(O)[C@@H]1CCN(Cc2ccnc(-c3ccc4c(c3F)CN(C3CCCNC3)C4=O)c2F)C1
InChIInChI=1S/C26H32F2N4O2/c1-26(2,34)17-8-11-31(14-17)13-16-7-10-30-24(22(16)27)20-6-5-19-21(23(20)28)15-32(25(19)33)18-4-3-9-29-12-18/h5-7,10,17-18,29,34H,3-4,8-9,11-15H2,1-2H3/t17-,18?/m1/s1
InChIKeyHNDNMWXFHHOXEY-QNSVNVJESA-N
XLogP3.33
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one?
The IUPAC name of 4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one (CID 175812289) is 4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one is CC(C)(O)[C@@H]1CCN(Cc2ccnc(-c3ccc4c(c3F)CN(C3CCCNC3)C4=O)c2F)C1.
What is the InChIKey of 4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one?
The InChIKey is HNDNMWXFHHOXEY-QNSVNVJESA-N. The full InChI is InChI=1S/C26H32F2N4O2/c1-26(2,34)17-8-11-31(14-17)13-16-7-10-30-24(22(16)27)20-6-5-19-21(23(20)28)15-32(25(19)33)18-4-3-9-29-12-18/h5-7,10,17-18,29,34H,3-4,8-9,11-15H2,1-2H3/t17-,18?/m1/s1.
What are the key properties of 4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one?
4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 470.56 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[3-fluoro-4-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175812289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).