(4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate

C31H33FN4O2 — CID 46884051

IUPAC(4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate
SMILESCc1nc2cccnc2n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](C(=O)OCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C31H33FN4O2/c1-21-34-29-8-5-16-33-30(29)36(21)27-18-25-13-14-26(19-27)35(25)17-15-28(23-6-3-2-4-7-23)31(37)38-20-22-9-11-24(32)12-10-22/h2-12,16,25-28H,13-15,17-20H2,1H3/t25-,26-,28+/m1/s1
InChIKeyYVHPYZYYBYBDEI-GTNKKZTPSA-N
MW512.63 g/mol
LogP5.96
Rot. Bonds8

About (4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate

(4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate (PubChem CID 46884051) has the molecular formula C31H33FN4O2 and a molecular weight of 512.63 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate
PubChem CID46884051
Molecular FormulaC31H33FN4O2
Molecular Weight512.63 g/mol
Exact Mass512.26
IUPAC Name(4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate
SMILESCc1nc2cccnc2n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](C(=O)OCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C31H33FN4O2/c1-21-34-29-8-5-16-33-30(29)36(21)27-18-25-13-14-26(19-27)35(25)17-15-28(23-6-3-2-4-7-23)31(37)38-20-22-9-11-24(32)12-10-22/h2-12,16,25-28H,13-15,17-20H2,1H3/t25-,26-,28+/m1/s1
InChIKeyYVHPYZYYBYBDEI-GTNKKZTPSA-N
XLogP5.96
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate with MolForge

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Related Compounds

1-[2-(4-fluorophenyl)-3-(2-phenylmethoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]-N,N-dimethylmethanamine
CID 44419899
Ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate
CID 10836594
3-[N-(2-carbomethoxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 11744592
(R)-Cyclohexyl-[(3S,4S)-3-(4-imidazo[4,5-b]pyridin-3-yl-piperidin-1-ylmethyl)-4-phenyl-pyrrolidin-1-yl]-acetic acid
CID 20664163
Methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate
CID 58344970
Methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
CID 86566601
Methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370273
(R)-Cyclohexyl-[(3S,4S)-3-(4-imidazo[4,5-b]pyridin-1-yl-piperidin-1-ylmethyl)-4-phenyl-pyrrolidin-1-yl]-acetic acid
CID 44401985
(2S)-N-[(4-fluorophenyl)methyl]-4-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanamide
CID 76316949
Methyl 3-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]benzoate
CID 76325326
methyl (2S)-4-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate
CID 76327885
Methyl 4-(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)benzoate
CID 118723476

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate?
The IUPAC name of (4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate (CID 46884051) is (4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate.
What is the SMILES notation for (4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate?
The canonical SMILES for (4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate is Cc1nc2cccnc2n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](C(=O)OCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate?
The InChIKey is YVHPYZYYBYBDEI-GTNKKZTPSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-21-34-29-8-5-16-33-30(29)36(21)27-18-25-13-14-26(19-27)35(25)17-15-28(23-6-3-2-4-7-23)31(37)38-20-22-9-11-24(32)12-10-22/h2-12,16,25-28H,13-15,17-20H2,1H3/t25-,26-,28+/m1/s1.
What are the key properties of (4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate?
(4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate has a molecular weight of 512.63 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate is sourced from PubChem (CID 46884051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).