tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate

C23H29FN4O3 — CID 169100784

IUPACtert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate
SMILESCC(=O)N1CC(C)(C)c2nc(NNC(=O)OC(C)(C)C)c(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C23H29FN4O3/c1-14(29)28-13-23(5,6)19-18(28)12-16(11-15-7-9-17(24)10-8-15)20(25-19)26-27-21(30)31-22(2,3)4/h7-10,12H,11,13H2,1-6H3,(H,25,26)(H,27,30)
InChIKeyYRJFNWDDISRWOY-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate

tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate (PubChem CID 169100784) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate
PubChem CID169100784
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Nametert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate
SMILESCC(=O)N1CC(C)(C)c2nc(NNC(=O)OC(C)(C)C)c(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C23H29FN4O3/c1-14(29)28-13-23(5,6)19-18(28)12-16(11-15-7-9-17(24)10-8-15)20(25-19)26-27-21(30)31-22(2,3)4/h7-10,12H,11,13H2,1-6H3,(H,25,26)(H,27,30)
InChIKeyYRJFNWDDISRWOY-UHFFFAOYSA-N
XLogP4.31
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(1,2-dihydroxyethyl)-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118169665
[1-acetyl-6-[(3-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]methyl acetate
CID 118169689
2-[6-[(4-fluorophenyl)methyl]-5-hydrazinyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-1-phenylethanone
CID 176773584
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 N-[(2S)-1-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate
CID 167526967
2-[1-but-1-en-2-yl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]acetonitrile
CID 166838017
tert-butyl 6-(4-fluorobenzoyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 176773623
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 (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526763
tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate
CID 175410957
2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 86724044
1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol
CID 155017574

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate (CID 169100784) is tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate is CC(=O)N1CC(C)(C)c2nc(NNC(=O)OC(C)(C)C)c(Cc3ccc(F)cc3)cc21.
What is the InChIKey of tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate?
The InChIKey is YRJFNWDDISRWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-14(29)28-13-23(5,6)19-18(28)12-16(11-15-7-9-17(24)10-8-15)20(25-19)26-27-21(30)31-22(2,3)4/h7-10,12H,11,13H2,1-6H3,(H,25,26)(H,27,30).
What are the key properties of tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate?
tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate has a molecular weight of 428.51 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-acetyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]amino]carbamate is sourced from PubChem (CID 169100784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).