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

C23H24F2N6O2 — CID 46178458

IUPAC3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
SMILESC[C@@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](N)[C@H]1O
InChIInChI=1S/C23H24F2N6O2/c1-12-10-31(11-16(27)22(12)32)19-7-8-28-9-18(19)30-23(33)21-15(26)5-6-17(29-21)20-13(24)3-2-4-14(20)25/h2-9,12,16,22,32H,10-11,26-27H2,1H3,(H,30,33)/t12-,16-,22+/m1/s1
InChIKeyYJGTXPJKAHYANC-JJJFATQHSA-N
MW454.48 g/mol
LogP2.40
Rot. Bonds4

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

3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide (PubChem CID 46178458) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
PubChem CID46178458
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
SMILESC[C@@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](N)[C@H]1O
InChIInChI=1S/C23H24F2N6O2/c1-12-10-31(11-16(27)22(12)32)19-7-8-28-9-18(19)30-23(33)21-15(26)5-6-17(29-21)20-13(24)3-2-4-14(20)25/h2-9,12,16,22,32H,10-11,26-27H2,1H3,(H,30,33)/t12-,16-,22+/m1/s1
InChIKeyYJGTXPJKAHYANC-JJJFATQHSA-N
XLogP2.40
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide (CID 46178458) is 3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide is C[C@@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](N)[C@H]1O.
What is the InChIKey of 3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The InChIKey is YJGTXPJKAHYANC-JJJFATQHSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-12-10-31(11-16(27)22(12)32)19-7-8-28-9-18(19)30-23(33)21-15(26)5-6-17(29-21)20-13(24)3-2-4-14(20)25/h2-9,12,16,22,32H,10-11,26-27H2,1H3,(H,30,33)/t12-,16-,22+/m1/s1.
What are the key properties of 3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(3R,4S,5R)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 46178458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).