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

C29H29F4N5O2 — CID 170647508

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

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide (PubChem CID 170647508) has the molecular formula C29H29F4N5O2 and a molecular weight of 555.58 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide
• PubChem CID: 170647508
• Molecular Formula: C29H29F4N5O2
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.23
• IUPAC Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide
• SMILES: C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(N4CCCC(=O)C4)cc3F)c2F)C1
• InChI: InChI=1S/C29H29F4N5O2/c1-16-9-17(34)14-38(13-16)25-6-7-35-12-24(25)36-29(40)20-4-5-21(30)27(28(20)33)26-22(31)10-18(11-23(26)32)37-8-2-3-19(39)15-37/h4-7,10-12,16-17H,2-3,8-9,13-15,34H2,1H3,(H,36,40)/t16-,17+/m1/s1
• InChIKey: LGQASVMMYZKVOX-SJORKVTESA-N
• XLogP: 4.90
• TPSA: 91.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide?

The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide (CID 170647508) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide.

What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide?

The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide is C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(N4CCCC(=O)C4)cc3F)c2F)C1.

What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide?

The InChIKey is LGQASVMMYZKVOX-SJORKVTESA-N. The full InChI is InChI=1S/C29H29F4N5O2/c1-16-9-17(34)14-38(13-16)25-6-7-35-12-24(25)36-29(40)20-4-5-21(30)27(28(20)33)26-22(31)10-18(11-23(26)32)37-8-2-3-19(39)15-37/h4-7,10-12,16-17H,2-3,8-9,13-15,34H2,1H3,(H,36,40)/t16-,17+/m1/s1.

What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide?

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide has a molecular weight of 555.58 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide is sourced from PubChem (CID 170647508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).