[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium

C23H23F3N5O2+ — CID 78225965

IUPAC[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]([NH3+])[C@@H]1O
InChIInChI=1S/C23H22F3N5O2/c1-12-10-31(11-16(27)22(12)32)19-7-8-28-9-18(19)30-23(33)17-6-5-15(26)21(29-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,22,32H,10-11,27H2,1H3,(H,30,33)/p+1/t12-,16+,22+/m0/s1
InChIKeyODZZYKUYGVLOTQ-ONJZCGHCSA-O
MW458.46 g/mol
LogP2.24
Rot. Bonds4

About [(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium

[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium (PubChem CID 78225965) has the molecular formula C23H23F3N5O2+ and a molecular weight of 458.46 g/mol. Its IUPAC name is [(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium.

Molecular Properties

Compound Name[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium
PubChem CID78225965
Molecular FormulaC23H23F3N5O2+
Molecular Weight458.46 g/mol
Exact Mass458.18
IUPAC Name[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]([NH3+])[C@@H]1O
InChIInChI=1S/C23H22F3N5O2/c1-12-10-31(11-16(27)22(12)32)19-7-8-28-9-18(19)30-23(33)17-6-5-15(26)21(29-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,22,32H,10-11,27H2,1H3,(H,30,33)/p+1/t12-,16+,22+/m0/s1
InChIKeyODZZYKUYGVLOTQ-ONJZCGHCSA-O
XLogP2.24
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium?
The IUPAC name of [(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium (CID 78225965) is [(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium.
What is the SMILES notation for [(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium?
The canonical SMILES for [(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]([NH3+])[C@@H]1O.
What is the InChIKey of [(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium?
The InChIKey is ODZZYKUYGVLOTQ-ONJZCGHCSA-O. The full InChI is InChI=1S/C23H22F3N5O2/c1-12-10-31(11-16(27)22(12)32)19-7-8-28-9-18(19)30-23(33)17-6-5-15(26)21(29-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,22,32H,10-11,27H2,1H3,(H,30,33)/p+1/t12-,16+,22+/m0/s1.
What are the key properties of [(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium?
[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium has a molecular weight of 458.46 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]azanium is sourced from PubChem (CID 78225965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).