N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

C43H45F2IN8O4S2 — CID 157492047

IUPACN-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2F)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)cc2F)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C22H23FN4O3S.C21H22FIN4OS/c1-14-9-19(20(28)25-18-6-5-15(21(29)30)10-17(18)23)27(11-14)12-16-13-31-22(24-16)26-7-3-2-4-8-26;1-14-9-19(20(28)25-18-6-5-15(23)10-17(18)22)27(11-14)12-16-13-29-21(24-16)26-7-3-2-4-8-26/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,25,28)(H,29,30);5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,25,28)
InChIKeyBXJWBSYSAFCWKW-UHFFFAOYSA-N
MW966.92 g/mol
LogP9.67
Rot. Bonds11

About N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 157492047) has the molecular formula C43H45F2IN8O4S2 and a molecular weight of 966.92 g/mol. Its IUPAC name is N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound NameN-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID157492047
Molecular FormulaC43H45F2IN8O4S2
Molecular Weight966.92 g/mol
Exact Mass966.20
IUPAC NameN-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2F)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)cc2F)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C22H23FN4O3S.C21H22FIN4OS/c1-14-9-19(20(28)25-18-6-5-15(21(29)30)10-17(18)23)27(11-14)12-16-13-31-22(24-16)26-7-3-2-4-8-26;1-14-9-19(20(28)25-18-6-5-15(23)10-17(18)22)27(11-14)12-16-13-29-21(24-16)26-7-3-2-4-8-26/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,25,28)(H,29,30);5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,25,28)
InChIKeyBXJWBSYSAFCWKW-UHFFFAOYSA-N
XLogP9.67
TPSA137.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.92
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

Preparation of 4''-(4-methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxamido)-[1,1''-biphenyl]-4-carboxylic Acid
CID 146501172
Preparation of Ethyl (3-methylpiperidine-1-carbonothioyl)carbamate
CID 142463505
4-[[4-Ethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463534
Preparation of N-(4-iodo-3-methylphenyl)-4-methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxamide
CID 142463567
3-[[4-Methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463576
4-[[4-Phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463591
4-[[4-Methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463642
Preparation of 2-(azepan-1-yl)-4-(chloromethyl)thiazole
CID 142463649
Preparation of N-(2-fluoro-4-iodophenyl)-4-methyl-1H-pyrrole-2-carboxamide
CID 146501162
Preparation of Ethyl 2-(2-methylpiperidin-1-yl)thiazole-4-carboxylate
CID 146501163
Preparation of N-(3-fluoro-4-iodophenyl)-4-methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxamide
CID 146501171
Preparation of 4-(4-(chloromethyl)thiazol-2-yl)morpholine
CID 142463492

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 157492047) is N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2F)n(Cc2csc(N3CCCCC3)n2)c1.Cc1cc(C(=O)Nc2ccc(I)cc2F)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is BXJWBSYSAFCWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S.C21H22FIN4OS/c1-14-9-19(20(28)25-18-6-5-15(21(29)30)10-17(18)23)27(11-14)12-16-13-31-22(24-16)26-7-3-2-4-8-26;1-14-9-19(20(28)25-18-6-5-15(23)10-17(18)22)27(11-14)12-16-13-29-21(24-16)26-7-3-2-4-8-26/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,25,28)(H,29,30);5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,25,28).
What are the key properties of N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 966.92 g/mol, XLogP of 9.67, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-iodophenyl)-4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide;3-fluoro-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 157492047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).