4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide

C21H20ClFN6O2 — CID 134610439

IUPAC4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
SMILESCN1CCN(c2ncc(NC(=O)c3cc(C(=O)c4c(F)cccc4Cl)c[nH]3)cn2)CC1
InChIInChI=1S/C21H20ClFN6O2/c1-28-5-7-29(8-6-28)21-25-11-14(12-26-21)27-20(31)17-9-13(10-24-17)19(30)18-15(22)3-2-4-16(18)23/h2-4,9-12,24H,5-8H2,1H3,(H,27,31)
InChIKeyZPIZJOMJBXQTAE-UHFFFAOYSA-N
MW442.88 g/mol
LogP2.83
Rot. Bonds5

About 4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide

4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide (PubChem CID 134610439) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
PubChem CID134610439
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC Name4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
SMILESCN1CCN(c2ncc(NC(=O)c3cc(C(=O)c4c(F)cccc4Cl)c[nH]3)cn2)CC1
InChIInChI=1S/C21H20ClFN6O2/c1-28-5-7-29(8-6-28)21-25-11-14(12-26-21)27-20(31)17-9-13(10-24-17)19(30)18-15(22)3-2-4-16(18)23/h2-4,9-12,24H,5-8H2,1H3,(H,27,31)
InChIKeyZPIZJOMJBXQTAE-UHFFFAOYSA-N
XLogP2.83
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide (CID 134610439) is 4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide is CN1CCN(c2ncc(NC(=O)c3cc(C(=O)c4c(F)cccc4Cl)c[nH]3)cn2)CC1.
What is the InChIKey of 4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZPIZJOMJBXQTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c1-28-5-7-29(8-6-28)21-25-11-14(12-26-21)27-20(31)17-9-13(10-24-17)19(30)18-15(22)3-2-4-16(18)23/h2-4,9-12,24H,5-8H2,1H3,(H,27,31).
What are the key properties of 4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).