2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride

C23H36Cl2N4O — CID 67195990

IUPAC2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride
SMILESCl.Cl.NC(C(=O)NCc1cnc2[nH]ccc2c1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H34N4O.2ClH/c24-21(20(17-7-3-1-4-8-17)18-9-5-2-6-10-18)23(28)27-15-16-13-19-11-12-25-22(19)26-14-16;;/h11-14,17-18,20-21H,1-10,15,24H2,(H,25,26)(H,27,28);2*1H
InChIKeyHJGPWYSNUULDTQ-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.13
Rot. Bonds6

About 2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride

2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride (PubChem CID 67195990) has the molecular formula C23H36Cl2N4O and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride
PubChem CID67195990
Molecular FormulaC23H36Cl2N4O
Molecular Weight455.47 g/mol
Exact Mass454.23
IUPAC Name2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride
SMILESCl.Cl.NC(C(=O)NCc1cnc2[nH]ccc2c1)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H34N4O.2ClH/c24-21(20(17-7-3-1-4-8-17)18-9-5-2-6-10-18)23(28)27-15-16-13-19-11-12-25-22(19)26-14-16;;/h11-14,17-18,20-21H,1-10,15,24H2,(H,25,26)(H,27,28);2*1H
InChIKeyHJGPWYSNUULDTQ-UHFFFAOYSA-N
XLogP5.13
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride
CID 67197304
tert-butyl N-[(2S)-1-[[(2R)-1,1-dicyclohexyl-3-oxo-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 67191616
(2S)-2-amino-3-(3,4-dichlorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195210
2-amino-3-(3,4-difluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67192533
N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide
CID 67192846
3-(3-methylphenyl)-2-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67192733
N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 68637896
(2S)-3-(3,4-dichlorophenyl)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 52932148
N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67194160
N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67196825
1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 85055941
N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67192790

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride?
The IUPAC name of 2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride (CID 67195990) is 2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride.
What is the SMILES notation for 2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride?
The canonical SMILES for 2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride is Cl.Cl.NC(C(=O)NCc1cnc2[nH]ccc2c1)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride?
The InChIKey is HJGPWYSNUULDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O.2ClH/c24-21(20(17-7-3-1-4-8-17)18-9-5-2-6-10-18)23(28)27-15-16-13-19-11-12-25-22(19)26-14-16;;/h11-14,17-18,20-21H,1-10,15,24H2,(H,25,26)(H,27,28);2*1H.
What are the key properties of 2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride?
2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride has a molecular weight of 455.47 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dicyclohexyl-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide;dihydrochloride is sourced from PubChem (CID 67195990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).