tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate

C35H51FN6O4 — CID 170603163

IUPACtert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CNCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2c1cc(Cc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C35H51FN6O4/c1-23-17-37-13-14-39(23)19-28-20-41(33(45)46-34(3,4)5)24(2)18-40(28)21-30(43)42-22-35(6,7)31-29(42)16-26(32(44)38(31)8)15-25-9-11-27(36)12-10-25/h9-12,16,23-24,28,37H,13-15,17-22H2,1-8H3/t23-,24-,28+/m1/s1
InChIKeyJGEYYWJPNDETLY-GKAFBRTNSA-N
MW638.83 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate (PubChem CID 170603163) has the molecular formula C35H51FN6O4 and a molecular weight of 638.83 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate
PubChem CID170603163
Molecular FormulaC35H51FN6O4
Molecular Weight638.83 g/mol
Exact Mass638.40
IUPAC Nametert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CNCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2c1cc(Cc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C35H51FN6O4/c1-23-17-37-13-14-39(23)19-28-20-41(33(45)46-34(3,4)5)24(2)18-40(28)21-30(43)42-22-35(6,7)31-29(42)16-26(32(44)38(31)8)15-25-9-11-27(36)12-10-25/h9-12,16,23-24,28,37H,13-15,17-22H2,1-8H3/t23-,24-,28+/m1/s1
InChIKeyJGEYYWJPNDETLY-GKAFBRTNSA-N
XLogP3.34
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.83
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

1,14-bis[(3R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,14-dione
CID 170342849
tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 176773883
tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 176774003
6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one
CID 126541552
methyl (3R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 170343007
tert-butyl (2R,5R)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 170603051
tert-butyl (2R,5S)-5-[(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)methyl]-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90102756
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 140768784
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 154278451
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
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90101865
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate (CID 170603163) is tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate is C[C@@H]1CNCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2c1cc(Cc1ccc(F)cc1)c(=O)n2C.
What is the InChIKey of tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate?
The InChIKey is JGEYYWJPNDETLY-GKAFBRTNSA-N. The full InChI is InChI=1S/C35H51FN6O4/c1-23-17-37-13-14-39(23)19-28-20-41(33(45)46-34(3,4)5)24(2)18-40(28)21-30(43)42-22-35(6,7)31-29(42)16-26(32(44)38(31)8)15-25-9-11-27(36)12-10-25/h9-12,16,23-24,28,37H,13-15,17-22H2,1-8H3/t23-,24-,28+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate has a molecular weight of 638.83 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methylpiperazin-1-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 170603163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).