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

C26H26FN5O2 — CID 135260894

IUPAC2-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
SMILESCc1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)N4CCC(c5ccncc5)C4)cc3F)c12
InChIInChI=1S/C26H26FN5O2/c1-16-14-31-25-24(16)23(6-10-30-25)34-22-3-2-17(12-20(22)27)13-21(28)26(33)32-11-7-19(15-32)18-4-8-29-9-5-18/h2-6,8-10,12,14,19,21H,7,11,13,15,28H2,1H3,(H,30,31)
InChIKeyRFGJWGJNWPHYDO-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.08
Rot. Bonds6

About 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

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 (PubChem CID 135260894) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID135260894
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name2-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
SMILESCc1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)N4CCC(c5ccncc5)C4)cc3F)c12
InChIInChI=1S/C26H26FN5O2/c1-16-14-31-25-24(16)23(6-10-30-25)34-22-3-2-17(12-20(22)27)13-21(28)26(33)32-11-7-19(15-32)18-4-8-29-9-5-18/h2-6,8-10,12,14,19,21H,7,11,13,15,28H2,1H3,(H,30,31)
InChIKeyRFGJWGJNWPHYDO-UHFFFAOYSA-N
XLogP4.08
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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

(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]-1-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 135260854
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
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
2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N,N-dimethylpropanamide
CID 146301862
(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
(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
(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]-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 142405244
3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide
CID 135260768
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
(2S)-2-amino-1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3-fluoro-4-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-1-one
CID 135260851

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]-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c[nH]c2nccc(Oc3ccc(CC(N)C(=O)N4CCC(c5ccncc5)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]-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is RFGJWGJNWPHYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-16-14-31-25-24(16)23(6-10-30-25)34-22-3-2-17(12-20(22)27)13-21(28)26(33)32-11-7-19(15-32)18-4-8-29-9-5-18/h2-6,8-10,12,14,19,21H,7,11,13,15,28H2,1H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 459.53 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 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]-1-(3-pyridin-4-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 135260894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).