3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide

C33H42F2N4O3 — CID 142873880

IUPAC3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)nc(C(N)=O)c1[C@H](Cc1cc(F)cc(F)c1)C(N)COCc1cccc(CC)c1
InChIInChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(41)28-13-21(4)38-31(32(37)40)30(28)27(17-24-15-25(34)18-26(35)16-24)29(36)20-42-19-23-10-8-9-22(7-3)14-23/h8-10,13-16,18,27,29H,5-7,11-12,17,19-20,36H2,1-4H3,(H2,37,40)/t27-,29?/m1/s1
InChIKeyIYEPMHMNLDCACM-SCBLGKRXSA-N
MW580.72 g/mol
LogP5.46
Rot. Bonds15

About 3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide

3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide (PubChem CID 142873880) has the molecular formula C33H42F2N4O3 and a molecular weight of 580.72 g/mol. Its IUPAC name is 3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide
PubChem CID142873880
Molecular FormulaC33H42F2N4O3
Molecular Weight580.72 g/mol
Exact Mass580.32
IUPAC Name3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)nc(C(N)=O)c1[C@H](Cc1cc(F)cc(F)c1)C(N)COCc1cccc(CC)c1
InChIInChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(41)28-13-21(4)38-31(32(37)40)30(28)27(17-24-15-25(34)18-26(35)16-24)29(36)20-42-19-23-10-8-9-22(7-3)14-23/h8-10,13-16,18,27,29H,5-7,11-12,17,19-20,36H2,1-4H3,(H2,37,40)/t27-,29?/m1/s1
InChIKeyIYEPMHMNLDCACM-SCBLGKRXSA-N
XLogP5.46
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide?
The IUPAC name of 3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide (CID 142873880) is 3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide.
What is the SMILES notation for 3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide?
The canonical SMILES for 3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)nc(C(N)=O)c1[C@H](Cc1cc(F)cc(F)c1)C(N)COCc1cccc(CC)c1.
What is the InChIKey of 3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide?
The InChIKey is IYEPMHMNLDCACM-SCBLGKRXSA-N. The full InChI is InChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(41)28-13-21(4)38-31(32(37)40)30(28)27(17-24-15-25(34)18-26(35)16-24)29(36)20-42-19-23-10-8-9-22(7-3)14-23/h8-10,13-16,18,27,29H,5-7,11-12,17,19-20,36H2,1-4H3,(H2,37,40)/t27-,29?/m1/s1.
What are the key properties of 3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide?
3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide has a molecular weight of 580.72 g/mol, XLogP of 5.46, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide is sourced from PubChem (CID 142873880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).