N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene

C28H48FN5O3S — CID 143077482

IUPACN-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene
SMILESCC.CC.CC1CC1CN(C)c1cc(C(=O)NCC(N)CF)cc(N(C)S(C)(=O)=O)n1.Cc1ccccc1
InChIInChI=1S/C17H28FN5O3S.C7H8.2C2H6/c1-11-5-13(11)10-22(2)15-6-12(17(24)20-9-14(19)8-18)7-16(21-15)23(3)27(4,25)26;1-7-5-3-2-4-6-7;2*1-2/h6-7,11,13-14H,5,8-10,19H2,1-4H3,(H,20,24);2-6H,1H3;2*1-2H3
InChIKeyVCCKWAXIQDCEBE-UHFFFAOYSA-N
MW553.79 g/mol
LogP4.64
Rot. Bonds9

About N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene

N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene (PubChem CID 143077482) has the molecular formula C28H48FN5O3S and a molecular weight of 553.79 g/mol. Its IUPAC name is N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene.

Molecular Properties

Compound NameN-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene
PubChem CID143077482
Molecular FormulaC28H48FN5O3S
Molecular Weight553.79 g/mol
Exact Mass553.35
IUPAC NameN-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene
SMILESCC.CC.CC1CC1CN(C)c1cc(C(=O)NCC(N)CF)cc(N(C)S(C)(=O)=O)n1.Cc1ccccc1
InChIInChI=1S/C17H28FN5O3S.C7H8.2C2H6/c1-11-5-13(11)10-22(2)15-6-12(17(24)20-9-14(19)8-18)7-16(21-15)23(3)27(4,25)26;1-7-5-3-2-4-6-7;2*1-2/h6-7,11,13-14H,5,8-10,19H2,1-4H3,(H,20,24);2-6H,1H3;2*1-2H3
InChIKeyVCCKWAXIQDCEBE-UHFFFAOYSA-N
XLogP4.64
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.79
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene?
The IUPAC name of N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene (CID 143077482) is N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene.
What is the SMILES notation for N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene?
The canonical SMILES for N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene is CC.CC.CC1CC1CN(C)c1cc(C(=O)NCC(N)CF)cc(N(C)S(C)(=O)=O)n1.Cc1ccccc1.
What is the InChIKey of N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene?
The InChIKey is VCCKWAXIQDCEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN5O3S.C7H8.2C2H6/c1-11-5-13(11)10-22(2)15-6-12(17(24)20-9-14(19)8-18)7-16(21-15)23(3)27(4,25)26;1-7-5-3-2-4-6-7;2*1-2/h6-7,11,13-14H,5,8-10,19H2,1-4H3,(H,20,24);2-6H,1H3;2*1-2H3.
What are the key properties of N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene?
N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene has a molecular weight of 553.79 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-fluoropropyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;ethane;toluene is sourced from PubChem (CID 143077482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).