tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate

C41H54FN7O5 — CID 138556820

IUPACtert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C[C@H]3CN(C(=O)OC(C)(C)C)[C@@H](C)CN3CC(=O)N3CC(C)(C)c4ncc(Cc5ccc(F)cc5)cc43)[C@H](C)C2)nc1
InChIInChI=1S/C41H54FN7O5/c1-27-21-46(35-14-11-31(20-43-35)38(51)53-8)16-15-45(27)23-33-24-48(39(52)54-40(3,4)5)28(2)22-47(33)25-36(50)49-26-41(6,7)37-34(49)18-30(19-44-37)17-29-9-12-32(42)13-10-29/h9-14,18-20,27-28,33H,15-17,21-26H2,1-8H3/t27-,28+,33+/m1/s1
InChIKeyLFSQOIYZQNYXCM-FAVMAGOISA-N
MW743.93 g/mol
LogP5.14
Rot. Bonds8

About tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 138556820) has the molecular formula C41H54FN7O5 and a molecular weight of 743.93 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID138556820
Molecular FormulaC41H54FN7O5
Molecular Weight743.93 g/mol
Exact Mass743.42
IUPAC Nametert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C[C@H]3CN(C(=O)OC(C)(C)C)[C@@H](C)CN3CC(=O)N3CC(C)(C)c4ncc(Cc5ccc(F)cc5)cc43)[C@H](C)C2)nc1
InChIInChI=1S/C41H54FN7O5/c1-27-21-46(35-14-11-31(20-43-35)38(51)53-8)16-15-45(27)23-33-24-48(39(52)54-40(3,4)5)28(2)22-47(33)25-36(50)49-26-41(6,7)37-34(49)18-30(19-44-37)17-29-9-12-32(42)13-10-29/h9-14,18-20,27-28,33H,15-17,21-26H2,1-8H3/t27-,28+,33+/m1/s1
InChIKeyLFSQOIYZQNYXCM-FAVMAGOISA-N
XLogP5.14
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.93
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 138556820) is tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C[C@H]3CN(C(=O)OC(C)(C)C)[C@@H](C)CN3CC(=O)N3CC(C)(C)c4ncc(Cc5ccc(F)cc5)cc43)[C@H](C)C2)nc1.
What is the InChIKey of tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is LFSQOIYZQNYXCM-FAVMAGOISA-N. The full InChI is InChI=1S/C41H54FN7O5/c1-27-21-46(35-14-11-31(20-43-35)38(51)53-8)16-15-45(27)23-33-24-48(39(52)54-40(3,4)5)28(2)22-47(33)25-36(50)49-26-41(6,7)37-34(49)18-30(19-44-37)17-29-9-12-32(42)13-10-29/h9-14,18-20,27-28,33H,15-17,21-26H2,1-8H3/t27-,28+,33+/m1/s1.
What are the key properties of tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 743.93 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2R)-4-(5-methoxycarbonyl-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 138556820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).