2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide

C23H28N4O2 — CID 135260912

IUPAC2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
SMILESNC(Cc1ccc(Oc2ccnc3[nH]ccc23)cc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C23H28N4O2/c24-20(23(28)27-15-17-4-2-1-3-5-17)14-16-6-8-18(9-7-16)29-21-11-13-26-22-19(21)10-12-25-22/h6-13,17,20H,1-5,14-15,24H2,(H,25,26)(H,27,28)
InChIKeyVHFQEDUKXYPNED-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.92
Rot. Bonds7

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

2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide (PubChem CID 135260912) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide.

Molecular Properties

Compound Name2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
PubChem CID135260912
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
SMILESNC(Cc1ccc(Oc2ccnc3[nH]ccc23)cc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C23H28N4O2/c24-20(23(28)27-15-17-4-2-1-3-5-17)14-16-6-8-18(9-7-16)29-21-11-13-26-22-19(21)10-12-25-22/h6-13,17,20H,1-5,14-15,24H2,(H,25,26)(H,27,28)
InChIKeyVHFQEDUKXYPNED-UHFFFAOYSA-N
XLogP3.92
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-(cyclohexylmethyl)-3-[4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanamide
CID 135260738
2-amino-N-cyclohexyl-3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-2-pyridinyl]propanamide
CID 135260911
(2R)-2-amino-N-cyclohexyl-3-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
CID 135260959
N-(cyclohexylmethyl)-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
CID 142405234
(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61154345
(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630
N-cyclohexyl-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
CID 142405243
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid
CID 135261196
4-(4-butoxyphenoxy)-1H-pyrrolo[2,3-b]pyridine
CID 71016217
(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
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)propanamide
CID 104905171
(2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide
CID 501725

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide?
The IUPAC name of 2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide (CID 135260912) is 2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide.
What is the SMILES notation for 2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide?
The canonical SMILES for 2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide is NC(Cc1ccc(Oc2ccnc3[nH]ccc23)cc1)C(=O)NCC1CCCCC1.
What is the InChIKey of 2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide?
The InChIKey is VHFQEDUKXYPNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c24-20(23(28)27-15-17-4-2-1-3-5-17)14-16-6-8-18(9-7-16)29-21-11-13-26-22-19(21)10-12-25-22/h6-13,17,20H,1-5,14-15,24H2,(H,25,26)(H,27,28).
What are the key properties of 2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide?
2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide has a molecular weight of 392.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclohexylmethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide is sourced from PubChem (CID 135260912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).