4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C38H36FN5O3S — CID 58790573

IUPAC4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(-c3cnc4[nH]c5ccc(N(C)S(=O)(=O)c6cccc(F)c6)cc5c4c3-c3ccccc3)cc2)CC1
InChIInChI=1S/C38H36FN5O3S/c1-42-20-18-29(19-21-42)43(2)38(45)27-14-12-25(13-15-27)33-24-40-37-36(35(33)26-8-5-4-6-9-26)32-23-30(16-17-34(32)41-37)44(3)48(46,47)31-11-7-10-28(39)22-31/h4-17,22-24,29H,18-21H2,1-3H3,(H,40,41)
InChIKeyWOTNDIZMAJBSHX-UHFFFAOYSA-N
MW661.80 g/mol
LogP7.18
Rot. Bonds7

About 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58790573) has the molecular formula C38H36FN5O3S and a molecular weight of 661.80 g/mol. Its IUPAC name is 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58790573
Molecular FormulaC38H36FN5O3S
Molecular Weight661.80 g/mol
Exact Mass661.25
IUPAC Name4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(-c3cnc4[nH]c5ccc(N(C)S(=O)(=O)c6cccc(F)c6)cc5c4c3-c3ccccc3)cc2)CC1
InChIInChI=1S/C38H36FN5O3S/c1-42-20-18-29(19-21-42)43(2)38(45)27-14-12-25(13-15-27)33-24-40-37-36(35(33)26-8-5-4-6-9-26)32-23-30(16-17-34(32)41-37)44(3)48(46,47)31-11-7-10-28(39)22-31/h4-17,22-24,29H,18-21H2,1-3H3,(H,40,41)
InChIKeyWOTNDIZMAJBSHX-UHFFFAOYSA-N
XLogP7.18
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 58790573) is 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(-c3cnc4[nH]c5ccc(N(C)S(=O)(=O)c6cccc(F)c6)cc5c4c3-c3ccccc3)cc2)CC1.
What is the InChIKey of 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is WOTNDIZMAJBSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN5O3S/c1-42-20-18-29(19-21-42)43(2)38(45)27-14-12-25(13-15-27)33-24-40-37-36(35(33)26-8-5-4-6-9-26)32-23-30(16-17-34(32)41-37)44(3)48(46,47)31-11-7-10-28(39)22-31/h4-17,22-24,29H,18-21H2,1-3H3,(H,40,41).
What are the key properties of 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 661.80 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58790573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).