N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide

C27H26FN5O4S — CID 118212223

IUPACN-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide
SMILESCc1nc(N)c(F)cc1CNC(=O)c1ccnc(Cc2ccc(Cc3ccc[nH]c3=O)c(S(C)(=O)=O)c2)c1
InChIInChI=1S/C27H26FN5O4S/c1-16-21(14-23(28)25(29)33-16)15-32-27(35)20-7-9-30-22(13-20)10-17-5-6-18(24(11-17)38(2,36)37)12-19-4-3-8-31-26(19)34/h3-9,11,13-14H,10,12,15H2,1-2H3,(H2,29,33)(H,31,34)(H,32,35)
InChIKeyLICKJEPRNCNPKE-UHFFFAOYSA-N
MW535.60 g/mol
LogP2.71
Rot. Bonds8

About N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide

N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 118212223) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide
PubChem CID118212223
Molecular FormulaC27H26FN5O4S
Molecular Weight535.60 g/mol
Exact Mass535.17
IUPAC NameN-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide
SMILESCc1nc(N)c(F)cc1CNC(=O)c1ccnc(Cc2ccc(Cc3ccc[nH]c3=O)c(S(C)(=O)=O)c2)c1
InChIInChI=1S/C27H26FN5O4S/c1-16-21(14-23(28)25(29)33-16)15-32-27(35)20-7-9-30-22(13-20)10-17-5-6-18(24(11-17)38(2,36)37)12-19-4-3-8-31-26(19)34/h3-9,11,13-14H,10,12,15H2,1-2H3,(H2,29,33)(H,31,34)(H,32,35)
InChIKeyLICKJEPRNCNPKE-UHFFFAOYSA-N
XLogP2.71
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide (CID 118212223) is N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide is Cc1nc(N)c(F)cc1CNC(=O)c1ccnc(Cc2ccc(Cc3ccc[nH]c3=O)c(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is LICKJEPRNCNPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S/c1-16-21(14-23(28)25(29)33-16)15-32-27(35)20-7-9-30-22(13-20)10-17-5-6-18(24(11-17)38(2,36)37)12-19-4-3-8-31-26(19)34/h3-9,11,13-14H,10,12,15H2,1-2H3,(H2,29,33)(H,31,34)(H,32,35).
What are the key properties of N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide?
N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-5-fluoro-2-methyl-3-pyridinyl)methyl]-2-[[3-methylsulfonyl-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).