N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide

C25H34F3N5O3S — CID 23647388

IUPACN-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESC[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CCC(F)(F)F)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C25H34F3N5O3S/c1-16-11-19(16)15-30-22-13-18(14-23(32-22)33(2)37(3,35)36)24(34)31-21(12-17-7-5-4-6-8-17)20(29)9-10-25(26,27)28/h4-8,13-14,16,19-21H,9-12,15,29H2,1-3H3,(H,30,32)(H,31,34)/t16-,19+,20-,21-/m0/s1
InChIKeyXVKYVWUBZDDZMH-CZGNIMDHSA-N
MW541.64 g/mol
LogP3.56
Rot. Bonds12

About N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide

N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 23647388) has the molecular formula C25H34F3N5O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID23647388
Molecular FormulaC25H34F3N5O3S
Molecular Weight541.64 g/mol
Exact Mass541.23
IUPAC NameN-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESC[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CCC(F)(F)F)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C25H34F3N5O3S/c1-16-11-19(16)15-30-22-13-18(14-23(32-22)33(2)37(3,35)36)24(34)31-21(12-17-7-5-4-6-8-17)20(29)9-10-25(26,27)28/h4-8,13-14,16,19-21H,9-12,15,29H2,1-3H3,(H,30,32)(H,31,34)/t16-,19+,20-,21-/m0/s1
InChIKeyXVKYVWUBZDDZMH-CZGNIMDHSA-N
XLogP3.56
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (CID 23647388) is N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is C[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CCC(F)(F)F)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is XVKYVWUBZDDZMH-CZGNIMDHSA-N. The full InChI is InChI=1S/C25H34F3N5O3S/c1-16-11-19(16)15-30-22-13-18(14-23(32-22)33(2)37(3,35)36)24(34)31-21(12-17-7-5-4-6-8-17)20(29)9-10-25(26,27)28/h4-8,13-14,16,19-21H,9-12,15,29H2,1-3H3,(H,30,32)(H,31,34)/t16-,19+,20-,21-/m0/s1.
What are the key properties of N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 541.64 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-amino-6,6,6-trifluoro-1-phenylhexan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 23647388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).