methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C25H29FN4O4 — CID 170448964

IUPACmethyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2nccc(-c3cc(C)c(C4(O)[C@H](C)CN(C(=O)CN)C[C@@H]4C)c(F)c3)c12
InChIInChI=1S/C25H29FN4O4/c1-13-7-16(17-5-6-28-23-21(17)18(10-29-23)24(32)34-4)8-19(26)22(13)25(33)14(2)11-30(12-15(25)3)20(31)9-27/h5-8,10,14-15,33H,9,11-12,27H2,1-4H3,(H,28,29)/t14-,15+,25?
InChIKeyCRBQVSUMWKMRAS-NECONGCYSA-N
MW468.53 g/mol
LogP2.72
Rot. Bonds4

About methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 170448964) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID170448964
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Namemethyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2nccc(-c3cc(C)c(C4(O)[C@H](C)CN(C(=O)CN)C[C@@H]4C)c(F)c3)c12
InChIInChI=1S/C25H29FN4O4/c1-13-7-16(17-5-6-28-23-21(17)18(10-29-23)24(32)34-4)8-19(26)22(13)25(33)14(2)11-30(12-15(25)3)20(31)9-27/h5-8,10,14-15,33H,9,11-12,27H2,1-4H3,(H,28,29)/t14-,15+,25?
InChIKeyCRBQVSUMWKMRAS-NECONGCYSA-N
XLogP2.72
TPSA121.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[(3R,5S)-4-[4-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-fluoro-6-methylphenyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone
CID 170449185
2-amino-1-[(3R,5S)-4-[4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylphenyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone
CID 170448917
2-amino-1-[(3R,5S)-4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-3-pyridinyl]-4-hydroxy-3,5-dimethylpiperidin-1-yl]ethanone
CID 170449061
methyl 4-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 74890548
methyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 124705864
4-[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-methyl-3-pyridinyl]-1,3,5-trimethylpiperidin-4-ol
CID 170614406
4-[4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-phenylphenyl]-1,3,5-trimethylpiperidin-4-ol
CID 170437124
[4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanamine
CID 170449818
4-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-amine
CID 82376080
[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-fluorophenyl)methanone
CID 11348729
(3-methoxyphenyl)-[4-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143071850
(5-fluoro-2-methylphenyl)-[4-(3-methylsulfinylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143384660

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 170448964) is methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c[nH]c2nccc(-c3cc(C)c(C4(O)[C@H](C)CN(C(=O)CN)C[C@@H]4C)c(F)c3)c12.
What is the InChIKey of methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is CRBQVSUMWKMRAS-NECONGCYSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-13-7-16(17-5-6-28-23-21(17)18(10-29-23)24(32)34-4)8-19(26)22(13)25(33)14(2)11-30(12-15(25)3)20(31)9-27/h5-8,10,14-15,33H,9,11-12,27H2,1-4H3,(H,28,29)/t14-,15+,25?.
What are the key properties of methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3S,5R)-1-(2-aminoacetyl)-4-hydroxy-3,5-dimethylpiperidin-4-yl]-3-fluoro-5-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 170448964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).