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

C25H25F4N5O3S — CID 169262224

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(NS(C)(=O)=O)cc3F)c2F)C1
InChIInChI=1S/C25H25F4N5O3S/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)/t13-,14+/m1/s1
InChIKeyCKUHNJIOKCWGDX-KGLIPLIRSA-N
MW551.57 g/mol
LogP4.10
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

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide (PubChem CID 169262224) has the molecular formula C25H25F4N5O3S and a molecular weight of 551.57 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.

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
PubChem CID169262224
Molecular FormulaC25H25F4N5O3S
Molecular Weight551.57 g/mol
Exact Mass551.16
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(NS(C)(=O)=O)cc3F)c2F)C1
InChIInChI=1S/C25H25F4N5O3S/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)/t13-,14+/m1/s1
InChIKeyCKUHNJIOKCWGDX-KGLIPLIRSA-N
XLogP4.10
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.10
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 with MolForge

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Launch Full Analysis

Related Compounds

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
3-(4-amino-2,6-difluorophenyl)-N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 169262346
4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoic acid
CID 169262239
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide
CID 169262299
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
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride
CID 169262231
methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate
CID 169262368
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide
CID 169262339
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide
CID 169262404
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
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262324
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262247

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?
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 (CID 169262224) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)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-(methanesulfonamido)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-(methanesulfonamido)phenyl]-2,4-difluorobenzamide is C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(NS(C)(=O)=O)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-(methanesulfonamido)phenyl]-2,4-difluorobenzamide?
The InChIKey is CKUHNJIOKCWGDX-KGLIPLIRSA-N. The full InChI is InChI=1S/C25H25F4N5O3S/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)/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?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide has a molecular weight of 551.57 g/mol, XLogP of 4.10, 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 is sourced from PubChem (CID 169262224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).