N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C34H40FN7O3S — CID 155529393

IUPACN-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(F)cc4)nc3)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C34H40FN7O3S/c1-22(2)7-16-29-30(33(45)36-17-6-18-41(3)4)39-34(46-29)40-32(44)28-19-27(21-42(28)5)38-31(43)24-11-15-26(37-20-24)14-10-23-8-12-25(35)13-9-23/h8-15,19-22H,6-7,16-18H2,1-5H3,(H,36,45)(H,38,43)(H,39,40,44)/b14-10+
InChIKeyIRIKIQBDNMMMGO-GXDHUFHOSA-N
MW645.81 g/mol
LogP5.96
Rot. Bonds14

About N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 155529393) has the molecular formula C34H40FN7O3S and a molecular weight of 645.81 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID155529393
Molecular FormulaC34H40FN7O3S
Molecular Weight645.81 g/mol
Exact Mass645.29
IUPAC NameN-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(F)cc4)nc3)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C34H40FN7O3S/c1-22(2)7-16-29-30(33(45)36-17-6-18-41(3)4)39-34(46-29)40-32(44)28-19-27(21-42(28)5)38-31(43)24-11-15-26(37-20-24)14-10-23-8-12-25(35)13-9-23/h8-15,19-22H,6-7,16-18H2,1-5H3,(H,36,45)(H,38,43)(H,39,40,44)/b14-10+
InChIKeyIRIKIQBDNMMMGO-GXDHUFHOSA-N
XLogP5.96
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide 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 N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 155529393) is N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(F)cc4)nc3)cn2C)nc1C(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is IRIKIQBDNMMMGO-GXDHUFHOSA-N. The full InChI is InChI=1S/C34H40FN7O3S/c1-22(2)7-16-29-30(33(45)36-17-6-18-41(3)4)39-34(46-29)40-32(44)28-19-27(21-42(28)5)38-31(43)24-11-15-26(37-20-24)14-10-23-8-12-25(35)13-9-23/h8-15,19-22H,6-7,16-18H2,1-5H3,(H,36,45)(H,38,43)(H,39,40,44)/b14-10+.
What are the key properties of N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 645.81 g/mol, XLogP of 5.96, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155529393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).