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

C22H21Cl2FN6O2 — CID 134610367

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
SMILESCN1CCN(Cc2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIInChI=1S/C22H21Cl2FN6O2/c1-30-4-6-31(7-5-30)12-18-27-10-14(11-28-18)29-22(33)17-8-13(9-26-17)21(32)19-15(23)2-3-16(24)20(19)25/h2-3,8-11,26H,4-7,12H2,1H3,(H,29,33)
InChIKeyTVSIVXGRLCYWOW-UHFFFAOYSA-N
MW491.35 g/mol
LogP3.48
Rot. Bonds6

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

4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide (PubChem CID 134610367) has the molecular formula C22H21Cl2FN6O2 and a molecular weight of 491.35 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
PubChem CID134610367
Molecular FormulaC22H21Cl2FN6O2
Molecular Weight491.35 g/mol
Exact Mass490.11
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
SMILESCN1CCN(Cc2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIInChI=1S/C22H21Cl2FN6O2/c1-30-4-6-31(7-5-30)12-18-27-10-14(11-28-18)29-22(33)17-8-13(9-26-17)21(32)19-15(23)2-3-16(24)20(19)25/h2-3,8-11,26H,4-7,12H2,1H3,(H,29,33)
InChIKeyTVSIVXGRLCYWOW-UHFFFAOYSA-N
XLogP3.48
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(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-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 118959029
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-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide
CID 134610379
4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
CID 134610412
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610428

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide (CID 134610367) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide is CN1CCN(Cc2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is TVSIVXGRLCYWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN6O2/c1-30-4-6-31(7-5-30)12-18-27-10-14(11-28-18)29-22(33)17-8-13(9-26-17)21(32)19-15(23)2-3-16(24)20(19)25/h2-3,8-11,26H,4-7,12H2,1H3,(H,29,33).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 491.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 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-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).