tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate

C34H44F2N6O3 — CID 90103027

IUPACtert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(CC2CN(C(=O)OC(C)(C)C)C(C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)n(C)n1
InChIInChI=1S/C34H44F2N6O3/c1-21-11-26(39(8)38-21)15-27-18-41(32(44)45-33(3,4)5)22(2)17-40(27)19-31(43)42-20-34(6,7)28-16-37-25(14-30(28)42)12-23-9-10-24(35)13-29(23)36/h9-11,13-14,16,22,27H,12,15,17-20H2,1-8H3
InChIKeyLHUUYZSJARCOCV-UHFFFAOYSA-N
MW622.76 g/mol
LogP5.17
Rot. Bonds6

About tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 90103027) has the molecular formula C34H44F2N6O3 and a molecular weight of 622.76 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID90103027
Molecular FormulaC34H44F2N6O3
Molecular Weight622.76 g/mol
Exact Mass622.34
IUPAC Nametert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(CC2CN(C(=O)OC(C)(C)C)C(C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)n(C)n1
InChIInChI=1S/C34H44F2N6O3/c1-21-11-26(39(8)38-21)15-27-18-41(32(44)45-33(3,4)5)22(2)17-40(27)19-31(43)42-20-34(6,7)28-16-37-25(14-30(28)42)12-23-9-10-24(35)13-29(23)36/h9-11,13-14,16,22,27H,12,15,17-20H2,1-8H3
InChIKeyLHUUYZSJARCOCV-UHFFFAOYSA-N
XLogP5.17
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 155408040
tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 90102632
tert-butyl (2R,5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90102797
tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(5-hydroxy-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate
CID 118364242
tert-butyl (2R,5R)-4-[2-[6-(cyclohexylmethyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408148
tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate
CID 90102087
1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
CID 90126707
tert-butyl (2R,5R)-4-[2-(6-cyano-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 155408031
tert-butyl (2R,5R)-4-[2-(6-cyclohexyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 70980573
tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 86724042
tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 70981774
1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-3-one;methane
CID 157084928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 90103027) is tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate is Cc1cc(CC2CN(C(=O)OC(C)(C)C)C(C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)n(C)n1.
What is the InChIKey of tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is LHUUYZSJARCOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F2N6O3/c1-21-11-26(39(8)38-21)15-27-18-41(32(44)45-33(3,4)5)22(2)17-40(27)19-31(43)42-20-34(6,7)28-16-37-25(14-30(28)42)12-23-9-10-24(35)13-29(23)36/h9-11,13-14,16,22,27H,12,15,17-20H2,1-8H3.
What are the key properties of tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 622.76 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90103027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).