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

C25H27Cl2F4N5O3S — CID 169262223

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(NS(C)(=O)=O)cc3F)c2F)C1.Cl.Cl
InChIInChI=1S/C25H25F4N5O3S.2ClH/c1-13-7-14(30)12-34(11-13)21-5-6-31-10-20(21)32-25(35)16-3-4-17(26)23(24(16)29)22-18(27)8-15(9-19(22)28)33-38(2,36)37;;/h3-6,8-10,13-14,33H,7,11-12,30H2,1-2H3,(H,32,35);2*1H/t13-,14+;;/m1../s1
InChIKeyPGEBBQWIWKYIOB-BQFBZIMZSA-N
MW624.49 g/mol
LogP4.95
Rot. Bonds6

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

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride (PubChem CID 169262223) has the molecular formula C25H27Cl2F4N5O3S and a molecular weight of 624.49 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride
PubChem CID169262223
Molecular FormulaC25H27Cl2F4N5O3S
Molecular Weight624.49 g/mol
Exact Mass623.11
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(NS(C)(=O)=O)cc3F)c2F)C1.Cl.Cl
InChIInChI=1S/C25H25F4N5O3S.2ClH/c1-13-7-14(30)12-34(11-13)21-5-6-31-10-20(21)32-25(35)16-3-4-17(26)23(24(16)29)22-18(27)8-15(9-19(22)28)33-38(2,36)37;;/h3-6,8-10,13-14,33H,7,11-12,30H2,1-2H3,(H,32,35);2*1H/t13-,14+;;/m1../s1
InChIKeyPGEBBQWIWKYIOB-BQFBZIMZSA-N
XLogP4.95
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.49
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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-(methanesulfonamido)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-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride (CID 169262223) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)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-(methanesulfonamido)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-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride is C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(NS(C)(=O)=O)cc3F)c2F)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-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride?
The InChIKey is PGEBBQWIWKYIOB-BQFBZIMZSA-N. The full InChI is InChI=1S/C25H25F4N5O3S.2ClH/c1-13-7-14(30)12-34(11-13)21-5-6-31-10-20(21)32-25(35)16-3-4-17(26)23(24(16)29)22-18(27)8-15(9-19(22)28)33-38(2,36)37;;/h3-6,8-10,13-14,33H,7,11-12,30H2,1-2H3,(H,32,35);2*1H/t13-,14+;;/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-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride has a molecular weight of 624.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 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-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride is sourced from PubChem (CID 169262223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).