N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide

C28H23ClFN5O2 — CID 71449971

IUPACN-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide
SMILESCCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIInChI=1S/C28H23ClFN5O2/c1-3-35-15-18(12-16(2)27(35)37)28(21-8-5-9-22(30)24(21)25(31)34-28)17-6-4-7-20(13-17)33-26(36)23-11-10-19(29)14-32-23/h4-15H,3H2,1-2H3,(H2,31,34)(H,33,36)/t28-/m0/s1
InChIKeyZHBQVFWGAQTZHO-NDEPHWFRSA-N
MW515.98 g/mol
LogP4.63
Rot. Bonds5

About N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide

N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide (PubChem CID 71449971) has the molecular formula C28H23ClFN5O2 and a molecular weight of 515.98 g/mol. Its IUPAC name is N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide
PubChem CID71449971
Molecular FormulaC28H23ClFN5O2
Molecular Weight515.98 g/mol
Exact Mass515.15
IUPAC NameN-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide
SMILESCCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIInChI=1S/C28H23ClFN5O2/c1-3-35-15-18(12-16(2)27(35)37)28(21-8-5-9-22(30)24(21)25(31)34-28)17-6-4-7-20(13-17)33-26(36)23-11-10-19(29)14-32-23/h4-15H,3H2,1-2H3,(H2,31,34)(H,33,36)/t28-/m0/s1
InChIKeyZHBQVFWGAQTZHO-NDEPHWFRSA-N
XLogP4.63
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.98
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide with MolForge

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Related Compounds

Example 1 (WO2011029803)
CID 50938551
N-[4-chloro-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide
CID 11373218
example 92 (WO2012095521)
CID 50913216
N-{3-[(3r)-5-Amino-3-Methyl-3,6-Dihydro-2h-1,4-Oxazin-3-Yl]phenyl}-5-Chloropyridine-2-Carboxamide
CID 50991585
N-{3-[(2r)-6-Amino-2,4-Dimethyl-3-Oxo-2,3,4,5-Tetrahydropyrazin-2-Yl]phenyl}-5-Chloropyridine-2-Carboxamide
CID 53481984
example 2 [WO2013004676]
CID 71202307
N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
CID 90656190
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 49819085
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 51039270
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 53241150
CID 54577822
CID 54577822

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide (CID 71449971) is N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide is CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O.
What is the InChIKey of N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is ZHBQVFWGAQTZHO-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H23ClFN5O2/c1-3-35-15-18(12-16(2)27(35)37)28(21-8-5-9-22(30)24(21)25(31)34-28)17-6-4-7-20(13-17)33-26(36)23-11-10-19(29)14-32-23/h4-15H,3H2,1-2H3,(H2,31,34)(H,33,36)/t28-/m0/s1.
What are the key properties of N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 515.98 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-3-amino-1-(1-ethyl-5-methyl-6-oxo-3-pyridinyl)-4-fluoroisoindol-1-yl]phenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 71449971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).