tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate

C31H33FN4O3 — CID 66922324

IUPACtert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccncc2n1-c1ccccc1
InChIInChI=1S/C31H33FN4O3/c1-21-22(9-8-12-25(21)32)19-26-28(24-13-14-33-20-27(24)36(26)23-10-6-5-7-11-23)29(37)34-15-17-35(18-16-34)30(38)39-31(2,3)4/h5-14,20H,15-19H2,1-4H3
InChIKeySJGKLNPBCCMNPZ-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.76
Rot. Bonds4

About tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 66922324) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID66922324
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Nametert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccncc2n1-c1ccccc1
InChIInChI=1S/C31H33FN4O3/c1-21-22(9-8-12-25(21)32)19-26-28(24-13-14-33-20-27(24)36(26)23-10-6-5-7-11-23)29(37)34-15-17-35(18-16-34)30(38)39-31(2,3)4/h5-14,20H,15-19H2,1-4H3
InChIKeySJGKLNPBCCMNPZ-UHFFFAOYSA-N
XLogP5.76
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280199
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(3-pyridyl)-1H-indole-7-carboxamide
CID 507856
1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide
CID 15957047
(2-Benzyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl)-piperazin-1-ylmethanone
CID 44158682
[2-[(2-Methylphenyl)methyl]-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 44158683
[2-[(3-Fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 44158791
[2-[(2-Methylphenyl)methyl]-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone
CID 44158908
[2-(3-Fluoro-2-methyl-benzyl)-1-phenyl-1H-pyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-yl-methanone
CID 44158910
(2-Benzyl-1-phenylpyrrolo[2,3-c]pyridin-3-yl)-piperazin-1-ylmethanone
CID 44159020
[2-(3-Fluoro-2-methyl-benzyl)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-yl-methanone
CID 44159021
N-[3-[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]propyl]-N-methyl-acetamide
CID 53236822

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 66922324) is tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate is Cc1c(F)cccc1Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccncc2n1-c1ccccc1.
What is the InChIKey of tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is SJGKLNPBCCMNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-21-22(9-8-12-25(21)32)19-26-28(24-13-14-33-20-27(24)36(26)23-10-6-5-7-11-23)29(37)34-15-17-35(18-16-34)30(38)39-31(2,3)4/h5-14,20H,15-19H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 66922324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).