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

C25H23F2N5O — CID 46186005

IUPAC(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-ol
SMILESN[C@H]1C[C@@H](O)CN(c2ccncc2Nc2cccc3ccc(-c4c(F)cccc4F)nc23)C1
InChIInChI=1S/C25H23F2N5O/c26-18-4-2-5-19(27)24(18)20-8-7-15-3-1-6-21(25(15)31-20)30-22-12-29-10-9-23(22)32-13-16(28)11-17(33)14-32/h1-10,12,16-17,30,33H,11,13-14,28H2/t16-,17+/m0/s1
InChIKeyHXHFVYQPJRIKLE-DLBZAZTESA-N
MW447.49 g/mol
LogP4.22
Rot. Bonds4

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

(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-ol (PubChem CID 46186005) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is (3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-ol
PubChem CID46186005
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC Name(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-ol
SMILESN[C@H]1C[C@@H](O)CN(c2ccncc2Nc2cccc3ccc(-c4c(F)cccc4F)nc23)C1
InChIInChI=1S/C25H23F2N5O/c26-18-4-2-5-19(27)24(18)20-8-7-15-3-1-6-21(25(15)31-20)30-22-12-29-10-9-23(22)32-13-16(28)11-17(33)14-32/h1-10,12,16-17,30,33H,11,13-14,28H2/t16-,17+/m0/s1
InChIKeyHXHFVYQPJRIKLE-DLBZAZTESA-N
XLogP4.22
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.22
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-ol?
The IUPAC name of (3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-ol (CID 46186005) is (3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-ol is N[C@H]1C[C@@H](O)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-ol?
The InChIKey is HXHFVYQPJRIKLE-DLBZAZTESA-N. The full InChI is InChI=1S/C25H23F2N5O/c26-18-4-2-5-19(27)24(18)20-8-7-15-3-1-6-21(25(15)31-20)30-22-12-29-10-9-23(22)32-13-16(28)11-17(33)14-32/h1-10,12,16-17,30,33H,11,13-14,28H2/t16-,17+/m0/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-ol?
(3R,5S)-5-amino-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]piperidin-3-ol has a molecular weight of 447.49 g/mol, XLogP of 4.22, 4 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-ol is sourced from PubChem (CID 46186005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).