3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide

C52H55Cl3F3N7O4 — CID 158426294

IUPAC3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)N(C)C(C)C)c(-c2ccc(Cl)cc2F)c1C.Cc1[nH]c(C(=O)O)c(-c2ccc(Cl)cc2F)c1C.Cc1c(-c2ccc(Cl)cc2F)c(C(=O)N(C)C(C)C)n(Cc2ncccn2)c1C
InChIInChI=1S/C22H24ClFN4O.C17H20ClFN2O.C13H11ClFNO2/c1-13(2)27(5)22(29)21-20(17-8-7-16(23)11-18(17)24)14(3)15(4)28(21)12-19-25-9-6-10-26-19;1-9(2)21(5)17(22)16-15(10(3)11(4)20-16)13-7-6-12(18)8-14(13)19;1-6-7(2)16-12(13(17)18)11(6)9-4-3-8(14)5-10(9)15/h6-11,13H,12H2,1-5H3;6-9,20H,1-5H3;3-5,16H,1-2H3,(H,17,18)
InChIKeyHBBWWFLITWKBSJ-UHFFFAOYSA-N
MW1005.41 g/mol
LogP13.24
Rot. Bonds10

About 3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide

3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide (PubChem CID 158426294) has the molecular formula C52H55Cl3F3N7O4 and a molecular weight of 1005.41 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide
PubChem CID158426294
Molecular FormulaC52H55Cl3F3N7O4
Molecular Weight1005.41 g/mol
Exact Mass1003.33
IUPAC Name3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)N(C)C(C)C)c(-c2ccc(Cl)cc2F)c1C.Cc1[nH]c(C(=O)O)c(-c2ccc(Cl)cc2F)c1C.Cc1c(-c2ccc(Cl)cc2F)c(C(=O)N(C)C(C)C)n(Cc2ncccn2)c1C
InChIInChI=1S/C22H24ClFN4O.C17H20ClFN2O.C13H11ClFNO2/c1-13(2)27(5)22(29)21-20(17-8-7-16(23)11-18(17)24)14(3)15(4)28(21)12-19-25-9-6-10-26-19;1-9(2)21(5)17(22)16-15(10(3)11(4)20-16)13-7-6-12(18)8-14(13)19;1-6-7(2)16-12(13(17)18)11(6)9-4-3-8(14)5-10(9)15/h6-11,13H,12H2,1-5H3;6-9,20H,1-5H3;3-5,16H,1-2H3,(H,17,18)
InChIKeyHBBWWFLITWKBSJ-UHFFFAOYSA-N
XLogP13.24
TPSA140.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.41
LogP ≤ 513.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide (CID 158426294) is 3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)N(C)C(C)C)c(-c2ccc(Cl)cc2F)c1C.Cc1[nH]c(C(=O)O)c(-c2ccc(Cl)cc2F)c1C.Cc1c(-c2ccc(Cl)cc2F)c(C(=O)N(C)C(C)C)n(Cc2ncccn2)c1C.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide?
The InChIKey is HBBWWFLITWKBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O.C17H20ClFN2O.C13H11ClFNO2/c1-13(2)27(5)22(29)21-20(17-8-7-16(23)11-18(17)24)14(3)15(4)28(21)12-19-25-9-6-10-26-19;1-9(2)21(5)17(22)16-15(10(3)11(4)20-16)13-7-6-12(18)8-14(13)19;1-6-7(2)16-12(13(17)18)11(6)9-4-3-8(14)5-10(9)15/h6-11,13H,12H2,1-5H3;6-9,20H,1-5H3;3-5,16H,1-2H3,(H,17,18).
What are the key properties of 3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide?
3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide has a molecular weight of 1005.41 g/mol, XLogP of 13.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-4,5-dimethyl-1H-pyrrole-2-carboxylic acid;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1-(pyrimidin-2-ylmethyl)pyrrole-2-carboxamide;3-(4-chloro-2-fluorophenyl)-N,4,5-trimethyl-N-propan-2-yl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 158426294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).