2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

C34H42FN9O4S — CID 155522845

IUPAC2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/N=C(\N)c4ccc(F)cc4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C34H42FN9O4S/c1-21(2)5-10-28-29(33(47)37-11-12-44-13-15-48-16-14-44)40-34(49-28)41-32(46)27-18-25(20-43(27)4)39-31(45)26-17-24(19-42(26)3)38-30(36)22-6-8-23(35)9-7-22/h6-9,17-21H,5,10-16H2,1-4H3,(H2,36,38)(H,37,47)(H,39,45)(H,40,41,46)
InChIKeyHQSKLSWRBOOXKS-UHFFFAOYSA-N
MW691.83 g/mol
LogP4.15
Rot. Bonds13

About 2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 155522845) has the molecular formula C34H42FN9O4S and a molecular weight of 691.83 g/mol. Its IUPAC name is 2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID155522845
Molecular FormulaC34H42FN9O4S
Molecular Weight691.83 g/mol
Exact Mass691.31
IUPAC Name2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/N=C(\N)c4ccc(F)cc4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C34H42FN9O4S/c1-21(2)5-10-28-29(33(47)37-11-12-44-13-15-48-16-14-44)40-34(49-28)41-32(46)27-18-25(20-43(27)4)39-31(45)26-17-24(19-42(26)3)38-30(36)22-6-8-23(35)9-7-22/h6-9,17-21H,5,10-16H2,1-4H3,(H2,36,38)(H,37,47)(H,39,45)(H,40,41,46)
InChIKeyHQSKLSWRBOOXKS-UHFFFAOYSA-N
XLogP4.15
TPSA160.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.83
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-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 2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 155522845) is 2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/N=C(\N)c4ccc(F)cc4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is HQSKLSWRBOOXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN9O4S/c1-21(2)5-10-28-29(33(47)37-11-12-44-13-15-48-16-14-44)40-34(49-28)41-32(46)27-18-25(20-43(27)4)39-31(45)26-17-24(19-42(26)3)38-30(36)22-6-8-23(35)9-7-22/h6-9,17-21H,5,10-16H2,1-4H3,(H2,36,38)(H,37,47)(H,39,45)(H,40,41,46).
What are the key properties of 2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 691.83 g/mol, XLogP of 4.15, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[[amino-(4-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155522845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).