[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate

C33H38Cl2F2N4O7S — CID 90187407

IUPAC[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate
SMILESCCS(=O)(=O)N(c1cc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OC)N1CCN(C)CC1
InChIInChI=1S/C33H38Cl2F2N4O7S/c1-4-49(43,44)41(40-13-11-39(2)12-14-40)27-15-23(8-9-28(27)45-3)32(42)47-30(17-24-25(34)18-38-19-26(24)35)22-7-10-29(48-33(36)37)31(16-22)46-20-21-5-6-21/h7-10,15-16,18-19,21,30,33H,4-6,11-14,17,20H2,1-3H3
InChIKeyRASMQKUNJVBCMD-UHFFFAOYSA-N
MW743.66 g/mol
LogP6.25
Rot. Bonds15

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate (PubChem CID 90187407) has the molecular formula C33H38Cl2F2N4O7S and a molecular weight of 743.66 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate.

Molecular Properties

Compound Name[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate
PubChem CID90187407
Molecular FormulaC33H38Cl2F2N4O7S
Molecular Weight743.66 g/mol
Exact Mass742.18
IUPAC Name[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate
SMILESCCS(=O)(=O)N(c1cc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OC)N1CCN(C)CC1
InChIInChI=1S/C33H38Cl2F2N4O7S/c1-4-49(43,44)41(40-13-11-39(2)12-14-40)27-15-23(8-9-28(27)45-3)32(42)47-30(17-24-25(34)18-38-19-26(24)35)22-7-10-29(48-33(36)37)31(16-22)46-20-21-5-6-21/h7-10,15-16,18-19,21,30,33H,4-6,11-14,17,20H2,1-3H3
InChIKeyRASMQKUNJVBCMD-UHFFFAOYSA-N
XLogP6.25
TPSA110.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.66
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate with MolForge

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 90186849
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate
CID 90194481
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate
CID 90194526
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(ethenylsulfonylamino)-4-methoxybenzoate
CID 175014809
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate
CID 159221236
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 6-(dimethylamino)naphthalene-2-carboxylate
CID 67494946
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-(hydroxymethyl)benzoate
CID 90205239
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate
CID 90192446
[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 89460047
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
CID 71174216
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate
CID 90194523
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(2-hydroxyethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 90186922

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate?
The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate (CID 90187407) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate.
What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate?
The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate is CCS(=O)(=O)N(c1cc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OC)N1CCN(C)CC1.
What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate?
The InChIKey is RASMQKUNJVBCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2F2N4O7S/c1-4-49(43,44)41(40-13-11-39(2)12-14-40)27-15-23(8-9-28(27)45-3)32(42)47-30(17-24-25(34)18-38-19-26(24)35)22-7-10-29(48-33(36)37)31(16-22)46-20-21-5-6-21/h7-10,15-16,18-19,21,30,33H,4-6,11-14,17,20H2,1-3H3.
What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate?
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate has a molecular weight of 743.66 g/mol, XLogP of 6.25, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate is sourced from PubChem (CID 90187407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).