N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide

C42H40FN5O7 — CID 129135759

IUPACN-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3)c2)ccc1OC[C@H]1COCCO1
InChIInChI=1S/C42H40FN5O7/c1-51-38-19-29(6-11-37(38)55-24-33-23-53-16-17-54-33)30-18-34(40(45)46-20-30)27-4-9-32(10-5-27)47-41(50)36-22-48(26-42(25-44)12-14-52-15-13-42)21-35(39(36)49)28-2-7-31(43)8-3-28/h2-11,18-22,33H,12-17,23-24,26H2,1H3,(H2,45,46)(H,47,50)/t33-/m1/s1
InChIKeyXCXMZUYZFOFSTB-MGBGTMOVSA-N
MW745.81 g/mol
LogP6.34
Rot. Bonds11

About N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide (PubChem CID 129135759) has the molecular formula C42H40FN5O7 and a molecular weight of 745.81 g/mol. Its IUPAC name is N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
PubChem CID129135759
Molecular FormulaC42H40FN5O7
Molecular Weight745.81 g/mol
Exact Mass745.29
IUPAC NameN-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3)c2)ccc1OC[C@H]1COCCO1
InChIInChI=1S/C42H40FN5O7/c1-51-38-19-29(6-11-37(38)55-24-33-23-53-16-17-54-33)30-18-34(40(45)46-20-30)27-4-9-32(10-5-27)47-41(50)36-22-48(26-42(25-44)12-14-52-15-13-42)21-35(39(36)49)28-2-7-31(43)8-3-28/h2-11,18-22,33H,12-17,23-24,26H2,1H3,(H2,45,46)(H,47,50)/t33-/m1/s1
InChIKeyXCXMZUYZFOFSTB-MGBGTMOVSA-N
XLogP6.34
TPSA159.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.81
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-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-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide (CID 129135759) is N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide is COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5(C#N)CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3)c2)ccc1OC[C@H]1COCCO1.
What is the InChIKey of N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?
The InChIKey is XCXMZUYZFOFSTB-MGBGTMOVSA-N. The full InChI is InChI=1S/C42H40FN5O7/c1-51-38-19-29(6-11-37(38)55-24-33-23-53-16-17-54-33)30-18-34(40(45)46-20-30)27-4-9-32(10-5-27)47-41(50)36-22-48(26-42(25-44)12-14-52-15-13-42)21-35(39(36)49)28-2-7-31(43)8-3-28/h2-11,18-22,33H,12-17,23-24,26H2,1H3,(H2,45,46)(H,47,50)/t33-/m1/s1.
What are the key properties of N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide?
N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide has a molecular weight of 745.81 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-1-[(4-cyanooxan-4-yl)methyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129135759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).