2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide

C22H26FN5O2 — CID 166730256

IUPAC2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide
SMILESCc1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)NC4CCN(C)C4)cc3F)c12
InChIInChI=1S/C22H26FN5O2/c1-13-11-26-21-20(13)19(5-7-25-21)30-18-4-3-14(9-16(18)23)10-17(24)22(29)27-15-6-8-28(2)12-15/h3-5,7,9,11,15,17H,6,8,10,12,24H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyRCNMBYKVCACFGY-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.49
Rot. Bonds6

About 2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide

2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide (PubChem CID 166730256) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide.

Molecular Properties

Compound Name2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide
PubChem CID166730256
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide
SMILESCc1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)NC4CCN(C)C4)cc3F)c12
InChIInChI=1S/C22H26FN5O2/c1-13-11-26-21-20(13)19(5-7-25-21)30-18-4-3-14(9-16(18)23)10-17(24)22(29)27-15-6-8-28(2)12-15/h3-5,7,9,11,15,17H,6,8,10,12,24H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyRCNMBYKVCACFGY-UHFFFAOYSA-N
XLogP2.49
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[1-(oxetan-3-yl)piperidin-4-yl]propanamide
CID 146301870
(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide
CID 135260805
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 135260854
(2S)-2-amino-1-[3-[(dimethylamino)methyl]azetidin-1-yl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 135260719
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N,N-dimethylpropanamide
CID 146301862
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
CID 135260894
(2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide
CID 135261017
2-amino-N-cyclohexyl-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propanamide
CID 135260941
2-amino-N-[3-(dimethylamino)propyl]-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
CID 135261095
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-1-one
CID 135261089
(2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 146301829
N-cyclohexyl-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
CID 142405271

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide?
The IUPAC name of 2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide (CID 166730256) is 2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide.
What is the SMILES notation for 2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide?
The canonical SMILES for 2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide is Cc1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)NC4CCN(C)C4)cc3F)c12.
What is the InChIKey of 2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide?
The InChIKey is RCNMBYKVCACFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-13-11-26-21-20(13)19(5-7-25-21)30-18-4-3-14(9-16(18)23)10-17(24)22(29)27-15-6-8-28(2)12-15/h3-5,7,9,11,15,17H,6,8,10,12,24H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of 2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide?
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide has a molecular weight of 411.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide is sourced from PubChem (CID 166730256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).