N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C40H40FN5O7 — CID 118657286

IUPACN-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5ccc(OC[C@@H]6COCCO6)c(O)c5)cnc4N)c(F)c3)c2=O)nc1
InChIInChI=1S/C40H40FN5O7/c1-24-2-6-35(43-17-24)32-20-46(19-25-8-10-50-11-9-25)21-33(38(32)48)40(49)45-28-4-5-30(34(41)16-28)31-14-27(18-44-39(31)42)26-3-7-37(36(47)15-26)53-23-29-22-51-12-13-52-29/h2-7,14-18,20-21,25,29,47H,8-13,19,22-23H2,1H3,(H2,42,44)(H,45,49)/t29-/m0/s1
InChIKeyGSSXXYWZAPAIOF-LJAQVGFWSA-N
MW721.79 g/mol
LogP5.85
Rot. Bonds10

About N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 118657286) has the molecular formula C40H40FN5O7 and a molecular weight of 721.79 g/mol. Its IUPAC name is N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
PubChem CID118657286
Molecular FormulaC40H40FN5O7
Molecular Weight721.79 g/mol
Exact Mass721.29
IUPAC NameN-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
SMILESCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5ccc(OC[C@@H]6COCCO6)c(O)c5)cnc4N)c(F)c3)c2=O)nc1
InChIInChI=1S/C40H40FN5O7/c1-24-2-6-35(43-17-24)32-20-46(19-25-8-10-50-11-9-25)21-33(38(32)48)40(49)45-28-4-5-30(34(41)16-28)31-14-27(18-44-39(31)42)26-3-7-37(36(47)15-26)53-23-29-22-51-12-13-52-29/h2-7,14-18,20-21,25,29,47H,8-13,19,22-23H2,1H3,(H2,42,44)(H,45,49)/t29-/m0/s1
InChIKeyGSSXXYWZAPAIOF-LJAQVGFWSA-N
XLogP5.85
TPSA160.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.79
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-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-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 118657286) is N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is Cc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5ccc(OC[C@@H]6COCCO6)c(O)c5)cnc4N)c(F)c3)c2=O)nc1.
What is the InChIKey of N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is GSSXXYWZAPAIOF-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H40FN5O7/c1-24-2-6-35(43-17-24)32-20-46(19-25-8-10-50-11-9-25)21-33(38(32)48)40(49)45-28-4-5-30(34(41)16-28)31-14-27(18-44-39(31)42)26-3-7-37(36(47)15-26)53-23-29-22-51-12-13-52-29/h2-7,14-18,20-21,25,29,47H,8-13,19,22-23H2,1H3,(H2,42,44)(H,45,49)/t29-/m0/s1.
What are the key properties of N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 721.79 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-hydroxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-2-pyridinyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 118657286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).