4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide

C20H17Cl2FN6O2 — CID 134610412

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnc(N2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C20H17Cl2FN6O2/c21-13-1-2-14(22)17(23)16(13)18(30)11-7-15(25-8-11)19(31)28-12-9-26-20(27-10-12)29-5-3-24-4-6-29/h1-2,7-10,24-25H,3-6H2,(H,28,31)
InChIKeyBADIVQOOKAYNMU-UHFFFAOYSA-N
MW463.30 g/mol
LogP3.14
Rot. Bonds5

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide (PubChem CID 134610412) has the molecular formula C20H17Cl2FN6O2 and a molecular weight of 463.30 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
PubChem CID134610412
Molecular FormulaC20H17Cl2FN6O2
Molecular Weight463.30 g/mol
Exact Mass462.08
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnc(N2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C20H17Cl2FN6O2/c21-13-1-2-14(22)17(23)16(13)18(30)11-7-15(25-8-11)19(31)28-12-9-26-20(27-10-12)29-5-3-24-4-6-29/h1-2,7-10,24-25H,3-6H2,(H,28,31)
InChIKeyBADIVQOOKAYNMU-UHFFFAOYSA-N
XLogP3.14
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-Aminopyrimidin-4-yl)-2-(2-chloro-5-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxamide
CID 66570958
5-(2-aminopyrimidin-4-yl)-2-(2-chlorophenyl)-1H-pyrrole-3-carboxamide
CID 24809801
5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxamide
CID 24809834
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 25027073
6,7-dichloro-4-(4-fluoro-3-(4-(pyrimidin-2-yl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229850
5-(2-aminopyrimidin-4-yl)-2-(3-chlorophenyl)-1H-pyrrole-3-carboxamide
CID 57659282
5-(2-aminopyrimidin-4-yl)-2-(2,5-dichlorophenyl)-1H-pyrrole-3-carboxamide
CID 66571005
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-ethyl-1H-pyrrole-3-carboxamide
CID 66571139
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide
CID 66571195
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide
CID 66571196
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-fluoroethyl)-1H-pyrrole-3-carboxamide
CID 66571200
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-[2-(methylamino)ethyl]-1H-pyrrole-3-carboxamide
CID 66571254

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide (CID 134610412) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide is O=C(Nc1cnc(N2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is BADIVQOOKAYNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN6O2/c21-13-1-2-14(22)17(23)16(13)18(30)11-7-15(25-8-11)19(31)28-12-9-26-20(27-10-12)29-5-3-24-4-6-29/h1-2,7-10,24-25H,3-6H2,(H,28,31).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 463.30 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).