N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide

C38H45FN4O5S — CID 44536240

IUPACN-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)C(C)CN(C)C)cc1F
InChIInChI=1S/C38H45FN4O5S/c1-27(25-42(2)3)43(38(45)19-17-36(44)32-13-18-37(48-4)34(39)22-32)26-29-6-11-31(12-7-29)35-16-10-30(24-41-35)23-40-21-20-28-8-14-33(15-9-28)49(5,46)47/h6-16,18,22,24,27,40H,17,19-21,23,25-26H2,1-5H3
InChIKeySXRYJLNFTFPPKE-UHFFFAOYSA-N
MW688.87 g/mol
LogP5.57
Rot. Bonds17

About N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide

N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide (PubChem CID 44536240) has the molecular formula C38H45FN4O5S and a molecular weight of 688.87 g/mol. Its IUPAC name is N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide
PubChem CID44536240
Molecular FormulaC38H45FN4O5S
Molecular Weight688.87 g/mol
Exact Mass688.31
IUPAC NameN-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)C(C)CN(C)C)cc1F
InChIInChI=1S/C38H45FN4O5S/c1-27(25-42(2)3)43(38(45)19-17-36(44)32-13-18-37(48-4)34(39)22-32)26-29-6-11-31(12-7-29)35-16-10-30(24-41-35)23-40-21-20-28-8-14-33(15-9-28)49(5,46)47/h6-16,18,22,24,27,40H,17,19-21,23,25-26H2,1-5H3
InChIKeySXRYJLNFTFPPKE-UHFFFAOYSA-N
XLogP5.57
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?
The IUPAC name of N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide (CID 44536240) is N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide.
What is the SMILES notation for N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?
The canonical SMILES for N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)C(C)CN(C)C)cc1F.
What is the InChIKey of N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?
The InChIKey is SXRYJLNFTFPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN4O5S/c1-27(25-42(2)3)43(38(45)19-17-36(44)32-13-18-37(48-4)34(39)22-32)26-29-6-11-31(12-7-29)35-16-10-30(24-41-35)23-40-21-20-28-8-14-33(15-9-28)49(5,46)47/h6-16,18,22,24,27,40H,17,19-21,23,25-26H2,1-5H3.
What are the key properties of N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?
N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide has a molecular weight of 688.87 g/mol, XLogP of 5.57, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 44536240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).