4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide

C21H19Cl2FN6O2 — CID 118959029

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnc(CN2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C21H19Cl2FN6O2/c22-14-1-2-15(23)19(24)18(14)20(31)12-7-16(26-8-12)21(32)29-13-9-27-17(28-10-13)11-30-5-3-25-4-6-30/h1-2,7-10,25-26H,3-6,11H2,(H,29,32)
InChIKeyBTHFZZGILQJRRF-UHFFFAOYSA-N
MW477.33 g/mol
LogP3.14
Rot. Bonds6

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide (PubChem CID 118959029) has the molecular formula C21H19Cl2FN6O2 and a molecular weight of 477.33 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
PubChem CID118959029
Molecular FormulaC21H19Cl2FN6O2
Molecular Weight477.33 g/mol
Exact Mass476.09
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnc(CN2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C21H19Cl2FN6O2/c22-14-1-2-15(23)19(24)18(14)20(31)12-7-16(26-8-12)21(32)29-13-9-27-17(28-10-13)11-30-5-3-25-4-6-30/h1-2,7-10,25-26H,3-6,11H2,(H,29,32)
InChIKeyBTHFZZGILQJRRF-UHFFFAOYSA-N
XLogP3.14
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
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-chlorophenyl)-1H-pyrrole-3-carboxamide
CID 24809801
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 25027073
2-[2-(3,5-dichlorophenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 54580895
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-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide
CID 66571195
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-fluoroethyl)-1H-pyrrole-3-carboxamide
CID 66571200
6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341438
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118958989
4-(2-chloro-6-fluorobenzoyl)-N-pyridin-4-yl-1H-pyrrole-2-carboxamide
CID 118959089
4-(2-chloro-6-fluorobenzoyl)-N-pyrimidin-5-yl-1H-pyrrole-2-carboxamide
CID 118959146
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 134610367

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide (CID 118959029) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide is O=C(Nc1cnc(CN2CCNCC2)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-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is BTHFZZGILQJRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN6O2/c22-14-1-2-15(23)19(24)18(14)20(31)12-7-16(26-8-12)21(32)29-13-9-27-17(28-10-13)11-30-5-3-25-4-6-30/h1-2,7-10,25-26H,3-6,11H2,(H,29,32).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 477.33 g/mol, XLogP of 3.14, 6 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-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118959029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).