N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide

C22H23FN6O2 — CID 46178610

IUPACN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccncc3)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C22H23FN6O2/c1-13-11-29(12-16(24)21(13)30)19-6-9-26-10-18(19)28-22(31)17-3-2-15(23)20(27-17)14-4-7-25-8-5-14/h2-10,13,16,21,30H,11-12,24H2,1H3,(H,28,31)/t13-,16+,21+/m0/s1
InChIKeyHJJCPVZAEJNRGD-CQURBHOASA-N
MW422.46 g/mol
LogP2.07
Rot. Bonds4

About N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide (PubChem CID 46178610) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide
PubChem CID46178610
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccncc3)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C22H23FN6O2/c1-13-11-29(12-16(24)21(13)30)19-6-9-26-10-18(19)28-22(31)17-3-2-15(23)20(27-17)14-4-7-25-8-5-14/h2-10,13,16,21,30H,11-12,24H2,1H3,(H,28,31)/t13-,16+,21+/m0/s1
InChIKeyHJJCPVZAEJNRGD-CQURBHOASA-N
XLogP2.07
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide (CID 46178610) is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccncc3)n2)C[C@@H](N)[C@@H]1O.
What is the InChIKey of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide?
The InChIKey is HJJCPVZAEJNRGD-CQURBHOASA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-13-11-29(12-16(24)21(13)30)19-6-9-26-10-18(19)28-22(31)17-3-2-15(23)20(27-17)14-4-7-25-8-5-14/h2-10,13,16,21,30H,11-12,24H2,1H3,(H,28,31)/t13-,16+,21+/m0/s1.
What are the key properties of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide?
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-pyridin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 46178610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).