methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

C30H33ClF2N6O3 — CID 170606073

IUPACmethyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc4c(n3)C(C)(C)CN4c3cc(F)c(Cl)c(F)c3)C(C)(C)C2)nc1C
InChIInChI=1S/C30H33ClF2N6O3/c1-16-10-22(35-17(2)23(16)28(41)42-7)37-8-9-39(30(5,6)15-37)27(40)21-13-34-26-25(36-21)29(3,4)14-38(26)18-11-19(32)24(31)20(33)12-18/h10-13H,8-9,14-15H2,1-7H3
InChIKeyMJSRXSDQBHACEC-UHFFFAOYSA-N
MW599.08 g/mol
LogP5.38
Rot. Bonds4

About methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 170606073) has the molecular formula C30H33ClF2N6O3 and a molecular weight of 599.08 g/mol. Its IUPAC name is methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID170606073
Molecular FormulaC30H33ClF2N6O3
Molecular Weight599.08 g/mol
Exact Mass598.23
IUPAC Namemethyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc4c(n3)C(C)(C)CN4c3cc(F)c(Cl)c(F)c3)C(C)(C)C2)nc1C
InChIInChI=1S/C30H33ClF2N6O3/c1-16-10-22(35-17(2)23(16)28(41)42-7)37-8-9-39(30(5,6)15-37)27(40)21-13-34-26-25(36-21)29(3,4)14-38(26)18-11-19(32)24(31)20(33)12-18/h10-13H,8-9,14-15H2,1-7H3
InChIKeyMJSRXSDQBHACEC-UHFFFAOYSA-N
XLogP5.38
TPSA91.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.08
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 170606073) is methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is COC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc4c(n3)C(C)(C)CN4c3cc(F)c(Cl)c(F)c3)C(C)(C)C2)nc1C.
What is the InChIKey of methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is MJSRXSDQBHACEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O3/c1-16-10-22(35-17(2)23(16)28(41)42-7)37-8-9-39(30(5,6)15-37)27(40)21-13-34-26-25(36-21)29(3,4)14-38(26)18-11-19(32)24(31)20(33)12-18/h10-13H,8-9,14-15H2,1-7H3.
What are the key properties of methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 599.08 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 170606073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).