5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide

C30H32ClFN8O4S — CID 59682180

IUPAC5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide
SMILESCn1cc(NC(=O)c2ccc(Cl)cc2F)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCN3CCCCC3)ns2)n(C)c1
InChIInChI=1S/C30H32ClFN8O4S/c1-38-16-19(34-27(41)21-7-6-18(31)12-22(21)32)13-24(38)29(43)35-20-14-25(39(2)17-20)30(44)36-26-15-23(37-45-26)28(42)33-8-11-40-9-4-3-5-10-40/h6-7,12-17H,3-5,8-11H2,1-2H3,(H,33,42)(H,34,41)(H,35,43)(H,36,44)
InChIKeyZIKWRCMCYMTMOY-UHFFFAOYSA-N
MW655.16 g/mol
LogP4.59
Rot. Bonds10

About 5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide

5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide (PubChem CID 59682180) has the molecular formula C30H32ClFN8O4S and a molecular weight of 655.16 g/mol. Its IUPAC name is 5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide
PubChem CID59682180
Molecular FormulaC30H32ClFN8O4S
Molecular Weight655.16 g/mol
Exact Mass654.19
IUPAC Name5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide
SMILESCn1cc(NC(=O)c2ccc(Cl)cc2F)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCN3CCCCC3)ns2)n(C)c1
InChIInChI=1S/C30H32ClFN8O4S/c1-38-16-19(34-27(41)21-7-6-18(31)12-22(21)32)13-24(38)29(43)35-20-14-25(39(2)17-20)30(44)36-26-15-23(37-45-26)28(42)33-8-11-40-9-4-3-5-10-40/h6-7,12-17H,3-5,8-11H2,1-2H3,(H,33,42)(H,34,41)(H,35,43)(H,36,44)
InChIKeyZIKWRCMCYMTMOY-UHFFFAOYSA-N
XLogP4.59
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.16
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide with MolForge

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Related Compounds

4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
CID 163469220
4-chloro-2-fluoro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445404
4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide
CID 11072450
4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 44626463
4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 10233547
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
CID 10984873
N-[2-(azepan-1-yl)ethyl]-2-bromo-4-chlorobenzamide
CID 103763914
4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 10941267
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46521635
2-fluoro-4-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 113219291
1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 44627929
N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide
CID 59682177

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide?
The IUPAC name of 5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide (CID 59682180) is 5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide?
The canonical SMILES for 5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide is Cn1cc(NC(=O)c2ccc(Cl)cc2F)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCN3CCCCC3)ns2)n(C)c1.
What is the InChIKey of 5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide?
The InChIKey is ZIKWRCMCYMTMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN8O4S/c1-38-16-19(34-27(41)21-7-6-18(31)12-22(21)32)13-24(38)29(43)35-20-14-25(39(2)17-20)30(44)36-26-15-23(37-45-26)28(42)33-8-11-40-9-4-3-5-10-40/h6-7,12-17H,3-5,8-11H2,1-2H3,(H,33,42)(H,34,41)(H,35,43)(H,36,44).
What are the key properties of 5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide?
5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide has a molecular weight of 655.16 g/mol, XLogP of 4.59, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-piperidin-1-ylethyl)-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 59682180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).