4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide

C34H44FN5O5 — CID 178151138

IUPAC4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide
SMILESCOC[C@H](C)NC(=O)c1cc(C(=O)Nc2ncc(OC)cc2C)c(C)cc1O[C@H](CN1CCN[C@H](C)C1)c1ccc(C)c(F)c1
InChIInChI=1S/C34H44FN5O5/c1-20-8-9-25(14-29(20)35)31(18-40-11-10-36-23(4)17-40)45-30-13-21(2)27(15-28(30)34(42)38-24(5)19-43-6)33(41)39-32-22(3)12-26(44-7)16-37-32/h8-9,12-16,23-24,31,36H,10-11,17-19H2,1-7H3,(H,38,42)(H,37,39,41)/t23-,24+,31-/m1/s1
InChIKeyRICUJPOLZTWOCI-ULPIOCOXSA-N
MW621.75 g/mol
LogP4.59
Rot. Bonds12

About 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide

4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide (PubChem CID 178151138) has the molecular formula C34H44FN5O5 and a molecular weight of 621.75 g/mol. Its IUPAC name is 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide
PubChem CID178151138
Molecular FormulaC34H44FN5O5
Molecular Weight621.75 g/mol
Exact Mass621.33
IUPAC Name4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide
SMILESCOC[C@H](C)NC(=O)c1cc(C(=O)Nc2ncc(OC)cc2C)c(C)cc1O[C@H](CN1CCN[C@H](C)C1)c1ccc(C)c(F)c1
InChIInChI=1S/C34H44FN5O5/c1-20-8-9-25(14-29(20)35)31(18-40-11-10-36-23(4)17-40)45-30-13-21(2)27(15-28(30)34(42)38-24(5)19-43-6)33(41)39-32-22(3)12-26(44-7)16-37-32/h8-9,12-16,23-24,31,36H,10-11,17-19H2,1-7H3,(H,38,42)(H,37,39,41)/t23-,24+,31-/m1/s1
InChIKeyRICUJPOLZTWOCI-ULPIOCOXSA-N
XLogP4.59
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.75
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide (CID 178151138) is 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide is COC[C@H](C)NC(=O)c1cc(C(=O)Nc2ncc(OC)cc2C)c(C)cc1O[C@H](CN1CCN[C@H](C)C1)c1ccc(C)c(F)c1.
What is the InChIKey of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide?
The InChIKey is RICUJPOLZTWOCI-ULPIOCOXSA-N. The full InChI is InChI=1S/C34H44FN5O5/c1-20-8-9-25(14-29(20)35)31(18-40-11-10-36-23(4)17-40)45-30-13-21(2)27(15-28(30)34(42)38-24(5)19-43-6)33(41)39-32-22(3)12-26(44-7)16-37-32/h8-9,12-16,23-24,31,36H,10-11,17-19H2,1-7H3,(H,38,42)(H,37,39,41)/t23-,24+,31-/m1/s1.
What are the key properties of 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide?
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide has a molecular weight of 621.75 g/mol, XLogP of 4.59, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-1-N-(5-methoxy-3-methyl-2-pyridinyl)-3-N-[(2S)-1-methoxypropan-2-yl]-6-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 178151138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).