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

C23H22F2N4O3 — CID 46178857

IUPACN-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H22F2N4O3/c1-13-11-29(12-20(30)22(13)31)19-8-9-26-10-18(19)28-23(32)17-7-6-16(25)21(27-17)14-4-2-3-5-15(14)24/h2-10,13,20,22,30-31H,11-12H2,1H3,(H,28,32)/t13-,20+,22+/m0/s1
InChIKeyJVFOBBPBZAGJLA-VYALMSHHSA-N
MW440.45 g/mol
LogP2.85
Rot. Bonds4

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

N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide (PubChem CID 46178857) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
PubChem CID46178857
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC NameN-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H22F2N4O3/c1-13-11-29(12-20(30)22(13)31)19-8-9-26-10-18(19)28-23(32)17-7-6-16(25)21(27-17)14-4-2-3-5-15(14)24/h2-10,13,20,22,30-31H,11-12H2,1H3,(H,28,32)/t13-,20+,22+/m0/s1
InChIKeyJVFOBBPBZAGJLA-VYALMSHHSA-N
XLogP2.85
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide (CID 46178857) is N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide?
The InChIKey is JVFOBBPBZAGJLA-VYALMSHHSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-13-11-29(12-20(30)22(13)31)19-8-9-26-10-18(19)28-23(32)17-7-6-16(25)21(27-17)14-4-2-3-5-15(14)24/h2-10,13,20,22,30-31H,11-12H2,1H3,(H,28,32)/t13-,20+,22+/m0/s1.
What are the key properties of N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide?
N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 46178857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).