1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide

C23H18Cl2FN5O — CID 145213430

IUPAC1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide
SMILESCc1cnc(Nc2ccc(F)cc2Cl)nc1-n1ccc(C(=O)NCc2cccc(Cl)c2)c1
InChIInChI=1S/C23H18Cl2FN5O/c1-14-11-28-23(29-20-6-5-18(26)10-19(20)25)30-21(14)31-8-7-16(13-31)22(32)27-12-15-3-2-4-17(24)9-15/h2-11,13H,12H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyYWSXXNZLFSALTK-UHFFFAOYSA-N
MW470.34 g/mol
LogP5.70
Rot. Bonds6

About 1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide

1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide (PubChem CID 145213430) has the molecular formula C23H18Cl2FN5O and a molecular weight of 470.34 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide
PubChem CID145213430
Molecular FormulaC23H18Cl2FN5O
Molecular Weight470.34 g/mol
Exact Mass469.09
IUPAC Name1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide
SMILESCc1cnc(Nc2ccc(F)cc2Cl)nc1-n1ccc(C(=O)NCc2cccc(Cl)c2)c1
InChIInChI=1S/C23H18Cl2FN5O/c1-14-11-28-23(29-20-6-5-18(26)10-19(20)25)30-21(14)31-8-7-16(13-31)22(32)27-12-15-3-2-4-17(24)9-15/h2-11,13H,12H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyYWSXXNZLFSALTK-UHFFFAOYSA-N
XLogP5.70
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide
CID 175501745
2-(2,4-dichloroanilino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109255924
N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide
CID 175501776
N-[(3-chlorophenyl)methyl]-4-fluoro-2-methylbenzamide
CID 113268545
5-chloro-N-[(3-chlorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 149227651
2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321947
N-benzyl-2-(5-chloro-2-methylanilino)pyrimidine-5-carboxamide
CID 109255301
N-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134799823
2-(4-chloro-2-methylanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109260068
N-[2-(3-chlorophenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109264772
2-(2-chloro-4-fluorophenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 7610294
N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
CID 155069904

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide (CID 145213430) is 1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide is Cc1cnc(Nc2ccc(F)cc2Cl)nc1-n1ccc(C(=O)NCc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide?
The InChIKey is YWSXXNZLFSALTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O/c1-14-11-28-23(29-20-6-5-18(26)10-19(20)25)30-21(14)31-8-7-16(13-31)22(32)27-12-15-3-2-4-17(24)9-15/h2-11,13H,12H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of 1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide?
1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide has a molecular weight of 470.34 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 145213430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).