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

C27H26F2N4O — CID 70908466

IUPAC[(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol
SMILESC[C@H]1C[C@@H](CO)CN(c2ccncc2Nc2cccc3ccc(-c4c(F)cccc4F)nc23)C1
InChIInChI=1S/C27H26F2N4O/c1-17-12-18(16-34)15-33(14-17)25-10-11-30-13-24(25)31-23-7-2-4-19-8-9-22(32-27(19)23)26-20(28)5-3-6-21(26)29/h2-11,13,17-18,31,34H,12,14-16H2,1H3/t17-,18+/m0/s1
InChIKeyICPIHKWPZCZYST-ZWKOTPCHSA-N
MW460.53 g/mol
LogP5.77
Rot. Bonds5

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

[(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol (PubChem CID 70908466) has the molecular formula C27H26F2N4O and a molecular weight of 460.53 g/mol. Its IUPAC name is [(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol
PubChem CID70908466
Molecular FormulaC27H26F2N4O
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name[(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol
SMILESC[C@H]1C[C@@H](CO)CN(c2ccncc2Nc2cccc3ccc(-c4c(F)cccc4F)nc23)C1
InChIInChI=1S/C27H26F2N4O/c1-17-12-18(16-34)15-33(14-17)25-10-11-30-13-24(25)31-23-7-2-4-19-8-9-22(32-27(19)23)26-20(28)5-3-6-21(26)29/h2-11,13,17-18,31,34H,12,14-16H2,1H3/t17-,18+/m0/s1
InChIKeyICPIHKWPZCZYST-ZWKOTPCHSA-N
XLogP5.77
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol?
The IUPAC name of [(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol (CID 70908466) is [(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol?
The canonical SMILES for [(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol is C[C@H]1C[C@@H](CO)CN(c2ccncc2Nc2cccc3ccc(-c4c(F)cccc4F)nc23)C1.
What is the InChIKey of [(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol?
The InChIKey is ICPIHKWPZCZYST-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H26F2N4O/c1-17-12-18(16-34)15-33(14-17)25-10-11-30-13-24(25)31-23-7-2-4-19-8-9-22(32-27(19)23)26-20(28)5-3-6-21(26)29/h2-11,13,17-18,31,34H,12,14-16H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol?
[(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol has a molecular weight of 460.53 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol is sourced from PubChem (CID 70908466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).