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

C24H30N4O2 — CID 135260738

IUPAC(2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
SMILESCc1c[nH]c2nccc(Oc3ccc(C[C@@H](N)C(=O)NCC4CCCCC4)cc3)c12
InChIInChI=1S/C24H30N4O2/c1-16-14-27-23-22(16)21(11-12-26-23)30-19-9-7-17(8-10-19)13-20(25)24(29)28-15-18-5-3-2-4-6-18/h7-12,14,18,20H,2-6,13,15,25H2,1H3,(H,26,27)(H,28,29)/t20-/m1/s1
InChIKeyCQPDAGXDLZHCTN-HXUWFJFHSA-N
MW406.53 g/mol
LogP4.23
Rot. Bonds7

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

(2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide (PubChem CID 135260738) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
PubChem CID135260738
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
SMILESCc1c[nH]c2nccc(Oc3ccc(C[C@@H](N)C(=O)NCC4CCCCC4)cc3)c12
InChIInChI=1S/C24H30N4O2/c1-16-14-27-23-22(16)21(11-12-26-23)30-19-9-7-17(8-10-19)13-20(25)24(29)28-15-18-5-3-2-4-6-18/h7-12,14,18,20H,2-6,13,15,25H2,1H3,(H,26,27)(H,28,29)/t20-/m1/s1
InChIKeyCQPDAGXDLZHCTN-HXUWFJFHSA-N
XLogP4.23
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
CID 135260912
(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-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-(2-pyridin-4-ylethyl)propanamide
CID 142606694
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-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-3-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-N-cyclohexylpropanamide
CID 135261017
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-N-cyclohexyl-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propanamide
CID 135260941
(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61154345
(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630
(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-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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide?
The IUPAC name of (2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide (CID 135260738) is (2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide?
The canonical SMILES for (2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide is Cc1c[nH]c2nccc(Oc3ccc(C[C@@H](N)C(=O)NCC4CCCCC4)cc3)c12.
What is the InChIKey of (2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide?
The InChIKey is CQPDAGXDLZHCTN-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16-14-27-23-22(16)21(11-12-26-23)30-19-9-7-17(8-10-19)13-20(25)24(29)28-15-18-5-3-2-4-6-18/h7-12,14,18,20H,2-6,13,15,25H2,1H3,(H,26,27)(H,28,29)/t20-/m1/s1.
What are the key properties of (2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide?
(2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide has a molecular weight of 406.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 135260738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).