N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C42H43FN4O7 — CID 129135616

IUPACN-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5F)c4=O)cc3)c2)ccc1OCC1COCCO1
InChIInChI=1S/C42H43FN4O7/c1-26-3-9-33(37(43)17-26)35-22-47(21-27-11-13-51-14-12-27)23-36(40(35)48)42(49)46-31-7-4-28(5-8-31)34-18-30(20-45-41(34)44)29-6-10-38(39(19-29)50-2)54-25-32-24-52-15-16-53-32/h3-10,17-20,22-23,27,32H,11-16,21,24-25H2,1-2H3,(H2,44,45)(H,46,49)
InChIKeyVKLVODAMMAVNIA-UHFFFAOYSA-N
MW734.83 g/mol
LogP6.76
Rot. Bonds11

About N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 129135616) has the molecular formula C42H43FN4O7 and a molecular weight of 734.83 g/mol. Its IUPAC name is N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID129135616
Molecular FormulaC42H43FN4O7
Molecular Weight734.83 g/mol
Exact Mass734.31
IUPAC NameN-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5F)c4=O)cc3)c2)ccc1OCC1COCCO1
InChIInChI=1S/C42H43FN4O7/c1-26-3-9-33(37(43)17-26)35-22-47(21-27-11-13-51-14-12-27)23-36(40(35)48)42(49)46-31-7-4-28(5-8-31)34-18-30(20-45-41(34)44)29-6-10-38(39(19-29)50-2)54-25-32-24-52-15-16-53-32/h3-10,17-20,22-23,27,32H,11-16,21,24-25H2,1-2H3,(H2,44,45)(H,46,49)
InChIKeyVKLVODAMMAVNIA-UHFFFAOYSA-N
XLogP6.76
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.83
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 129135616) is N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5F)c4=O)cc3)c2)ccc1OCC1COCCO1.
What is the InChIKey of N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is VKLVODAMMAVNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43FN4O7/c1-26-3-9-33(37(43)17-26)35-22-47(21-27-11-13-51-14-12-27)23-36(40(35)48)42(49)46-31-7-4-28(5-8-31)34-18-30(20-45-41(34)44)29-6-10-38(39(19-29)50-2)54-25-32-24-52-15-16-53-32/h3-10,17-20,22-23,27,32H,11-16,21,24-25H2,1-2H3,(H2,44,45)(H,46,49).
What are the key properties of N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 734.83 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-[4-(1,4-dioxan-2-ylmethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(2-fluoro-4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129135616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).