(2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide

C22H24BrFN4O2 — CID 135261017

IUPAC(2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide
SMILESN[C@@H](Cc1ccc(Oc2ccnc3[nH]cc(Br)c23)c(F)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C22H24BrFN4O2/c23-15-12-27-21-20(15)19(8-9-26-21)30-18-7-6-13(10-16(18)24)11-17(25)22(29)28-14-4-2-1-3-5-14/h6-10,12,14,17H,1-5,11,25H2,(H,26,27)(H,28,29)/t17-/m0/s1
InChIKeyGOQAUDOENKMJSM-KRWDZBQOSA-N
MW475.36 g/mol
LogP4.58
Rot. Bonds6

About (2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide

(2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide (PubChem CID 135261017) has the molecular formula C22H24BrFN4O2 and a molecular weight of 475.36 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide
PubChem CID135261017
Molecular FormulaC22H24BrFN4O2
Molecular Weight475.36 g/mol
Exact Mass474.11
IUPAC Name(2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide
SMILESN[C@@H](Cc1ccc(Oc2ccnc3[nH]cc(Br)c23)c(F)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C22H24BrFN4O2/c23-15-12-27-21-20(15)19(8-9-26-21)30-18-7-6-13(10-16(18)24)11-17(25)22(29)28-14-4-2-1-3-5-14/h6-10,12,14,17H,1-5,11,25H2,(H,26,27)(H,28,29)/t17-/m0/s1
InChIKeyGOQAUDOENKMJSM-KRWDZBQOSA-N
XLogP4.58
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(1-methylpyrrolidin-3-yl)propanamide
CID 166730256
(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
(2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
CID 135260959
N-cyclohexyl-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
CID 142405271
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-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-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-(3-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
CID 135260894
(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
(2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
CID 135260738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide (CID 135261017) is (2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide is N[C@@H](Cc1ccc(Oc2ccnc3[nH]cc(Br)c23)c(F)c1)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide?
The InChIKey is GOQAUDOENKMJSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24BrFN4O2/c23-15-12-27-21-20(15)19(8-9-26-21)30-18-7-6-13(10-16(18)24)11-17(25)22(29)28-14-4-2-1-3-5-14/h6-10,12,14,17H,1-5,11,25H2,(H,26,27)(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide?
(2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide has a molecular weight of 475.36 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide is sourced from PubChem (CID 135261017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).