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

C22H27Cl2N5O6 — CID 68579903

IUPAC6-[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
SMILESCc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)nc(OCC4COC(C)(C)O4)n3)CC2)c(Cl)c1Cl
InChIInChI=1S/C22H27Cl2N5O6/c1-11-16(23)17(24)18(25-11)19(30)26-12-4-6-29(7-5-12)15-8-14(20(31)32)27-21(28-15)33-9-13-10-34-22(2,3)35-13/h8,12-13,25H,4-7,9-10H2,1-3H3,(H,26,30)(H,31,32)
InChIKeyMOHIMLUQVKROKD-UHFFFAOYSA-N
MW528.39 g/mol
LogP3.05
Rot. Bonds7

About 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

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 (PubChem CID 68579903) has the molecular formula C22H27Cl2N5O6 and a molecular weight of 528.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID68579903
Molecular FormulaC22H27Cl2N5O6
Molecular Weight528.39 g/mol
Exact Mass527.13
IUPAC Name6-[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
SMILESCc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)nc(OCC4COC(C)(C)O4)n3)CC2)c(Cl)c1Cl
InChIInChI=1S/C22H27Cl2N5O6/c1-11-16(23)17(24)18(25-11)19(30)26-12-4-6-29(7-5-12)15-8-14(20(31)32)27-21(28-15)33-9-13-10-34-22(2,3)35-13/h8,12-13,25H,4-7,9-10H2,1-3H3,(H,26,30)(H,31,32)
InChIKeyMOHIMLUQVKROKD-UHFFFAOYSA-N
XLogP3.05
TPSA138.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.39
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)nc(OCC4COC(C)(C)O4)n3)CC2)c(Cl)c1Cl.
What is the InChIKey of 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?
The InChIKey is MOHIMLUQVKROKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O6/c1-11-16(23)17(24)18(25-11)19(30)26-12-4-6-29(7-5-12)15-8-14(20(31)32)27-21(28-15)33-9-13-10-34-22(2,3)35-13/h8,12-13,25H,4-7,9-10H2,1-3H3,(H,26,30)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 528.39 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68579903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).