[(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol

C26H25F2N5O — CID 46186268

IUPAC[(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol
SMILESN[C@H]1C[C@@H](CO)CN(c2ccncc2Nc2cccc3ccc(-c4c(F)cccc4F)nc23)C1
InChIInChI=1S/C26H25F2N5O/c27-19-4-2-5-20(28)25(19)21-8-7-17-3-1-6-22(26(17)32-21)31-23-12-30-10-9-24(23)33-13-16(15-34)11-18(29)14-33/h1-10,12,16,18,31,34H,11,13-15,29H2/t16-,18+/m1/s1
InChIKeyJEYMTHFRFGDBSF-AEFFLSMTSA-N
MW461.52 g/mol
LogP4.46
Rot. Bonds5

About [(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol

[(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol (PubChem CID 46186268) has the molecular formula C26H25F2N5O and a molecular weight of 461.52 g/mol. Its IUPAC name is [(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol
PubChem CID46186268
Molecular FormulaC26H25F2N5O
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name[(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol
SMILESN[C@H]1C[C@@H](CO)CN(c2ccncc2Nc2cccc3ccc(-c4c(F)cccc4F)nc23)C1
InChIInChI=1S/C26H25F2N5O/c27-19-4-2-5-20(28)25(19)21-8-7-17-3-1-6-22(26(17)32-21)31-23-12-30-10-9-24(23)33-13-16(15-34)11-18(29)14-33/h1-10,12,16,18,31,34H,11,13-15,29H2/t16-,18+/m1/s1
InChIKeyJEYMTHFRFGDBSF-AEFFLSMTSA-N
XLogP4.46
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol?
The IUPAC name of [(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol (CID 46186268) is [(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol is N[C@H]1C[C@@H](CO)CN(c2ccncc2Nc2cccc3ccc(-c4c(F)cccc4F)nc23)C1.
What is the InChIKey of [(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol?
The InChIKey is JEYMTHFRFGDBSF-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H25F2N5O/c27-19-4-2-5-20(28)25(19)21-8-7-17-3-1-6-22(26(17)32-21)31-23-12-30-10-9-24(23)33-13-16(15-34)11-18(29)14-33/h1-10,12,16,18,31,34H,11,13-15,29H2/t16-,18+/m1/s1.
What are the key properties of [(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol?
[(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol has a molecular weight of 461.52 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-yl]methanol is sourced from PubChem (CID 46186268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).