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

C22H21Cl2FN4O3 — CID 69360102

IUPACmethyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)c2cc(F)ccc2n1
InChIInChI=1S/C22H21Cl2FN4O3/c1-11-18(23)19(24)20(26-11)21(30)27-13-5-7-29(8-6-13)17-10-16(22(31)32-2)28-15-4-3-12(25)9-14(15)17/h3-4,9-10,13,26H,5-8H2,1-2H3,(H,27,30)
InChIKeyRHCOIRZQHSYRNM-UHFFFAOYSA-N
MW479.34 g/mol
LogP4.50
Rot. Bonds4

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

methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate (PubChem CID 69360102) has the molecular formula C22H21Cl2FN4O3 and a molecular weight of 479.34 g/mol. Its IUPAC name is methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate
PubChem CID69360102
Molecular FormulaC22H21Cl2FN4O3
Molecular Weight479.34 g/mol
Exact Mass478.10
IUPAC Namemethyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)c2cc(F)ccc2n1
InChIInChI=1S/C22H21Cl2FN4O3/c1-11-18(23)19(24)20(26-11)21(30)27-13-5-7-29(8-6-13)17-10-16(22(31)32-2)28-15-4-3-12(25)9-14(15)17/h3-4,9-10,13,26H,5-8H2,1-2H3,(H,27,30)
InChIKeyRHCOIRZQHSYRNM-UHFFFAOYSA-N
XLogP4.50
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylic acid
CID 69361200
3,4-dichloro-5-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 141113998
methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate
CID 68580137
3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid
CID 11315436
4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxypyridine-2-carboxamide
CID 86608342
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-oxazole-4-carboxylate
CID 69360773
6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethoxy)pyrimidine-4-carboxylic acid
CID 68580265
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-4-carboxylate
CID 68579908
6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide
CID 87505531
ethyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1H-pyrrole-3-carboxylate
CID 141277836
N-[1-(6-acetamido-2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 68579649
3,4-dichloro-5-methyl-N-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 68582659

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate?
The IUPAC name of methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate (CID 69360102) is methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate is COC(=O)c1cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)c2cc(F)ccc2n1.
What is the InChIKey of methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate?
The InChIKey is RHCOIRZQHSYRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O3/c1-11-18(23)19(24)20(26-11)21(30)27-13-5-7-29(8-6-13)17-10-16(22(31)32-2)28-15-4-3-12(25)9-14(15)17/h3-4,9-10,13,26H,5-8H2,1-2H3,(H,27,30).
What are the key properties of methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate?
methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate has a molecular weight of 479.34 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate is sourced from PubChem (CID 69360102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).