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

C25H24F4N4O2 — CID 169262396

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide
SMILESC[C@@H]1C[C@H](N)CN(c2cc(CO)ncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)c2F)C1
InChIInChI=1S/C25H24F4N4O2/c1-13-7-14(30)11-33(10-13)21-8-15(12-34)31-9-20(21)32-25(35)16-5-6-19(28)23(24(16)29)22-17(26)3-2-4-18(22)27/h2-6,8-9,13-14,34H,7,10-12,30H2,1H3,(H,32,35)/t13-,14+/m1/s1
InChIKeyMAJBXUNVUHLFCZ-KGLIPLIRSA-N
MW488.49 g/mol
LogP4.22
Rot. Bonds5

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

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide (PubChem CID 169262396) has the molecular formula C25H24F4N4O2 and a molecular weight of 488.49 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide
PubChem CID169262396
Molecular FormulaC25H24F4N4O2
Molecular Weight488.49 g/mol
Exact Mass488.18
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide
SMILESC[C@@H]1C[C@H](N)CN(c2cc(CO)ncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)c2F)C1
InChIInChI=1S/C25H24F4N4O2/c1-13-7-14(30)11-33(10-13)21-8-15(12-34)31-9-20(21)32-25(35)16-5-6-19(28)23(24(16)29)22-17(26)3-2-4-18(22)27/h2-6,8-9,13-14,34H,7,10-12,30H2,1H3,(H,32,35)/t13-,14+/m1/s1
InChIKeyMAJBXUNVUHLFCZ-KGLIPLIRSA-N
XLogP4.22
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide (CID 169262396) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide is C[C@@H]1C[C@H](N)CN(c2cc(CO)ncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)c2F)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide?
The InChIKey is MAJBXUNVUHLFCZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C25H24F4N4O2/c1-13-7-14(30)11-33(10-13)21-8-15(12-34)31-9-20(21)32-25(35)16-5-6-19(28)23(24(16)29)22-17(26)3-2-4-18(22)27/h2-6,8-9,13-14,34H,7,10-12,30H2,1H3,(H,32,35)/t13-,14+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide has a molecular weight of 488.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-6-(hydroxymethyl)-3-pyridinyl]-3-(2,6-difluorophenyl)-2,4-difluorobenzamide is sourced from PubChem (CID 169262396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).