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

C25H26Cl2F4N4O2 — CID 169262231

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride
SMILESCOc1cc(F)c(-c2c(F)ccc(C(=O)Nc3cnccc3N3C[C@H](C)C[C@H](N)C3)c2F)c(F)c1.Cl.Cl
InChIInChI=1S/C25H24F4N4O2.2ClH/c1-13-7-14(30)12-33(11-13)21-5-6-31-10-20(21)32-25(34)16-3-4-17(26)23(24(16)29)22-18(27)8-15(35-2)9-19(22)28;;/h3-6,8-10,13-14H,7,11-12,30H2,1-2H3,(H,32,34);2*1H/t13-,14+;;/m1../s1
InChIKeyQPTVSAYEPGQPHH-BQFBZIMZSA-N
MW561.41 g/mol
LogP5.58
Rot. Bonds5

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

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride (PubChem CID 169262231) has the molecular formula C25H26Cl2F4N4O2 and a molecular weight of 561.41 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride
PubChem CID169262231
Molecular FormulaC25H26Cl2F4N4O2
Molecular Weight561.41 g/mol
Exact Mass560.14
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride
SMILESCOc1cc(F)c(-c2c(F)ccc(C(=O)Nc3cnccc3N3C[C@H](C)C[C@H](N)C3)c2F)c(F)c1.Cl.Cl
InChIInChI=1S/C25H24F4N4O2.2ClH/c1-13-7-14(30)12-33(11-13)21-5-6-31-10-20(21)32-25(34)16-3-4-17(26)23(24(16)29)22-18(27)8-15(35-2)9-19(22)28;;/h3-6,8-10,13-14H,7,11-12,30H2,1-2H3,(H,32,34);2*1H/t13-,14+;;/m1../s1
InChIKeyQPTVSAYEPGQPHH-BQFBZIMZSA-N
XLogP5.58
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.41
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate
CID 169262368
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-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262223
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-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262324
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide
CID 170647683
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-(methanesulfonamido)phenyl]-2,4-difluorobenzamide
CID 169262224
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

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-methoxyphenyl)-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-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride (CID 169262231) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride is COc1cc(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-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride?
The InChIKey is QPTVSAYEPGQPHH-BQFBZIMZSA-N. The full InChI is InChI=1S/C25H24F4N4O2.2ClH/c1-13-7-14(30)12-33(11-13)21-5-6-31-10-20(21)32-25(34)16-3-4-17(26)23(24(16)29)22-18(27)8-15(35-2)9-19(22)28;;/h3-6,8-10,13-14H,7,11-12,30H2,1-2H3,(H,32,34);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-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride has a molecular weight of 561.41 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 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-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride is sourced from PubChem (CID 169262231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).