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

C28H31Cl2F4N5O2 — CID 170318919

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

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride (PubChem CID 170318919) has the molecular formula C28H31Cl2F4N5O2 and a molecular weight of 616.49 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride
• PubChem CID: 170318919
• Molecular Formula: C28H31Cl2F4N5O2
• Molecular Weight: 616.49 g/mol
• Exact Mass: 615.18
• IUPAC Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride
• SMILES: CC(C)C(=O)Nc1cc(F)c(-c2c(F)ccc(C(=O)Nc3cnccc3N3C[C@H](C)C[C@H](N)C3)c2F)c(F)c1.Cl.Cl
• InChI: InChI=1S/C28H29F4N5O2.2ClH/c1-14(2)27(38)35-17-9-20(30)24(21(31)10-17)25-19(29)5-4-18(26(25)32)28(39)36-22-11-34-7-6-23(22)37-12-15(3)8-16(33)13-37;;/h4-7,9-11,14-16H,8,12-13,33H2,1-3H3,(H,35,38)(H,36,39);2*1H/t15-,16+;;/m1../s1
• InChIKey: JGRPQPXGZUBCCS-AFMFUHLNSA-N
• XLogP: 6.17
• TPSA: 100.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.49
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride?

The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride (CID 170318919) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride.

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

The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride is CC(C)C(=O)Nc1cc(F)c(-c2c(F)ccc(C(=O)Nc3cnccc3N3C[C@H](C)C[C@H](N)C3)c2F)c(F)c1.Cl.Cl.

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

The InChIKey is JGRPQPXGZUBCCS-AFMFUHLNSA-N. The full InChI is InChI=1S/C28H29F4N5O2.2ClH/c1-14(2)27(38)35-17-9-20(30)24(21(31)10-17)25-19(29)5-4-18(26(25)32)28(39)36-22-11-34-7-6-23(22)37-12-15(3)8-16(33)13-37;;/h4-7,9-11,14-16H,8,12-13,33H2,1-3H3,(H,35,38)(H,36,39);2*1H/t15-,16+;;/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-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride?

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride has a molecular weight of 616.49 g/mol, XLogP of 6.17, 6 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]-3-pyridinyl]-3-[2,6-difluoro-4-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride is sourced from PubChem (CID 170318919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).