6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide

C23H21F3N4O3 — CID 59226523

IUPAC6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H21F3N4O3/c1-12-10-30(11-19(31)22(12)32)18-7-8-27-9-17(18)29-23(33)16-6-5-15(26)21(28-16)20-13(24)3-2-4-14(20)25/h2-9,12,19,22,31-32H,10-11H2,1H3,(H,29,33)/t12-,19+,22+/m0/s1
InChIKeyAGZJSRNQZKATFR-SAWWVNKFSA-N
MW458.44 g/mol
LogP2.99
Rot. Bonds4

About 6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide

6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide (PubChem CID 59226523) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
PubChem CID59226523
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H21F3N4O3/c1-12-10-30(11-19(31)22(12)32)18-7-8-27-9-17(18)29-23(33)16-6-5-15(26)21(28-16)20-13(24)3-2-4-14(20)25/h2-9,12,19,22,31-32H,10-11H2,1H3,(H,29,33)/t12-,19+,22+/m0/s1
InChIKeyAGZJSRNQZKATFR-SAWWVNKFSA-N
XLogP2.99
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of 6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide (CID 59226523) is 6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for 6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for 6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@@H]1O.
What is the InChIKey of 6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is AGZJSRNQZKATFR-SAWWVNKFSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-12-10-30(11-19(31)22(12)32)18-7-8-27-9-17(18)29-23(33)16-6-5-15(26)21(28-16)20-13(24)3-2-4-14(20)25/h2-9,12,19,22,31-32H,10-11H2,1H3,(H,29,33)/t12-,19+,22+/m0/s1.
What are the key properties of 6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide?
6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 59226523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).