4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid

C21H19Cl2FN4O3 — CID 69361200

IUPAC4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)nc4ccc(F)cc34)CC2)c(Cl)c1Cl
InChIInChI=1S/C21H19Cl2FN4O3/c1-10-17(22)18(23)19(25-10)20(29)26-12-4-6-28(7-5-12)16-9-15(21(30)31)27-14-3-2-11(24)8-13(14)16/h2-3,8-9,12,25H,4-7H2,1H3,(H,26,29)(H,30,31)
InChIKeyAJSWKWZFFFHGJY-UHFFFAOYSA-N
MW465.31 g/mol
LogP4.41
Rot. Bonds4

About 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid

4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid (PubChem CID 69361200) has the molecular formula C21H19Cl2FN4O3 and a molecular weight of 465.31 g/mol. Its IUPAC name is 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid
PubChem CID69361200
Molecular FormulaC21H19Cl2FN4O3
Molecular Weight465.31 g/mol
Exact Mass464.08
IUPAC Name4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)nc4ccc(F)cc34)CC2)c(Cl)c1Cl
InChIInChI=1S/C21H19Cl2FN4O3/c1-10-17(22)18(23)19(25-10)20(29)26-12-4-6-28(7-5-12)16-9-15(21(30)31)27-14-3-2-11(24)8-13(14)16/h2-3,8-9,12,25H,4-7H2,1H3,(H,26,29)(H,30,31)
InChIKeyAJSWKWZFFFHGJY-UHFFFAOYSA-N
XLogP4.41
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid with MolForge

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Related Compounds

methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate
CID 69360102
3,4-dichloro-5-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 141113998
3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid
CID 11315436
6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid
CID 68580265
4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxypyridine-2-carboxamide
CID 86608342
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11463807
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-oxazole-4-carboxylate
CID 69360773
3,4-dichloro-5-methyl-N-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 68582659
2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-prop-2-enylpyrimidine-4-carboxamide
CID 87504869
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate
CID 68579908
N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 68579649
6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidine-4-carboxylic acid
CID 68579903

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid?
The IUPAC name of 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid (CID 69361200) is 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid.
What is the SMILES notation for 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid?
The canonical SMILES for 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid is Cc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)nc4ccc(F)cc34)CC2)c(Cl)c1Cl.
What is the InChIKey of 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid?
The InChIKey is AJSWKWZFFFHGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3/c1-10-17(22)18(23)19(25-10)20(29)26-12-4-6-28(7-5-12)16-9-15(21(30)31)27-14-3-2-11(24)8-13(14)16/h2-3,8-9,12,25H,4-7H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid?
4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid has a molecular weight of 465.31 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid is sourced from PubChem (CID 69361200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).