N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C40H44FN5O7 — CID 163826775

IUPACN-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCOc1cc(C2=CNC(N)C(c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(C5C=CC(C)=CN5)c4=O)cc3F)=C2)ccc1OCC1COCO1
InChIInChI=1S/C40H44FN5O7/c1-24-3-7-35(43-16-24)32-19-46(18-25-9-11-50-12-10-25)20-33(38(32)47)40(48)45-28-5-6-30(34(41)15-28)31-13-27(17-44-39(31)42)26-4-8-36(37(14-26)49-2)52-22-29-21-51-23-53-29/h3-8,13-17,19-20,25,29,35,39,43-44H,9-12,18,21-23,42H2,1-2H3,(H,45,48)
InChIKeyOADURWHJOGURBN-UHFFFAOYSA-N
MW725.82 g/mol
LogP4.84
Rot. Bonds11

About N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 163826775) has the molecular formula C40H44FN5O7 and a molecular weight of 725.82 g/mol. Its IUPAC name is N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID163826775
Molecular FormulaC40H44FN5O7
Molecular Weight725.82 g/mol
Exact Mass725.32
IUPAC NameN-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCOc1cc(C2=CNC(N)C(c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(C5C=CC(C)=CN5)c4=O)cc3F)=C2)ccc1OCC1COCO1
InChIInChI=1S/C40H44FN5O7/c1-24-3-7-35(43-16-24)32-19-46(18-25-9-11-50-12-10-25)20-33(38(32)47)40(48)45-28-5-6-30(34(41)15-28)31-13-27(17-44-39(31)42)26-4-8-36(37(14-26)49-2)52-22-29-21-51-23-53-29/h3-8,13-17,19-20,25,29,35,39,43-44H,9-12,18,21-23,42H2,1-2H3,(H,45,48)
InChIKeyOADURWHJOGURBN-UHFFFAOYSA-N
XLogP4.84
TPSA147.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.82
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-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-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 163826775) is N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is COc1cc(C2=CNC(N)C(c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(C5C=CC(C)=CN5)c4=O)cc3F)=C2)ccc1OCC1COCO1.
What is the InChIKey of N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is OADURWHJOGURBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44FN5O7/c1-24-3-7-35(43-16-24)32-19-46(18-25-9-11-50-12-10-25)20-33(38(32)47)40(48)45-28-5-6-30(34(41)15-28)31-13-27(17-44-39(31)42)26-4-8-36(37(14-26)49-2)52-22-29-21-51-23-53-29/h3-8,13-17,19-20,25,29,35,39,43-44H,9-12,18,21-23,42H2,1-2H3,(H,45,48).
What are the key properties of N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 725.82 g/mol, XLogP of 4.84, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-[4-(1,3-dioxolan-4-ylmethoxy)-3-methoxyphenyl]-1,2-dihydropyridin-3-yl]-3-fluorophenyl]-5-(5-methyl-1,2-dihydropyridin-2-yl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 163826775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).