N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C27H28N4O2 — CID 170408812

IUPACN-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1cccc([C@H](C)NC(=O)c2c[nH]c3ncc(-c4ccc(N5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C27H28N4O2/c1-18-4-3-5-21(14-18)19(2)30-27(32)25-17-29-26-24(25)15-22(16-28-26)20-6-8-23(9-7-20)31-10-12-33-13-11-31/h3-9,14-17,19H,10-13H2,1-2H3,(H,28,29)(H,30,32)/t19-/m0/s1
InChIKeyQAGWIZKQARWBAC-IBGZPJMESA-N
MW440.55 g/mol
LogP4.87
Rot. Bonds5

About N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 170408812) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID170408812
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1cccc([C@H](C)NC(=O)c2c[nH]c3ncc(-c4ccc(N5CCOCC5)cc4)cc23)c1
InChIInChI=1S/C27H28N4O2/c1-18-4-3-5-21(14-18)19(2)30-27(32)25-17-29-26-24(25)15-22(16-28-26)20-6-8-23(9-7-20)31-10-12-33-13-11-31/h3-9,14-17,19H,10-13H2,1-2H3,(H,28,29)(H,30,32)/t19-/m0/s1
InChIKeyQAGWIZKQARWBAC-IBGZPJMESA-N
XLogP4.87
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone
CID 142527683
N-(2-morpholin-4-ylethyl)-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
CID 11511166
(5R)-5-(3-fluorophenyl)-1-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hexan-1-one
CID 166997646
1-(3-morpholin-4-ylphenyl)ethylcarbamic acid
CID 22605465
5-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(2S)-2-phenylpropyl]pyrimidine-2-carboxamide
CID 146610083
5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 25176838
4-[4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine
CID 59811985
N-butan-2-yl-5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 71013623
4-(3-methylphenyl)-N-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]oxane-4-carboxamide
CID 92614110
5-[5-[(2S)-2-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(1-phenylethyl)pyrimidine-2-carboxamide
CID 146570468
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
(E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 166513152

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 170408812) is N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is Cc1cccc([C@H](C)NC(=O)c2c[nH]c3ncc(-c4ccc(N5CCOCC5)cc4)cc23)c1.
What is the InChIKey of N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is QAGWIZKQARWBAC-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28N4O2/c1-18-4-3-5-21(14-18)19(2)30-27(32)25-17-29-26-24(25)15-22(16-28-26)20-6-8-23(9-7-20)31-10-12-33-13-11-31/h3-9,14-17,19H,10-13H2,1-2H3,(H,28,29)(H,30,32)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methylphenyl)ethyl]-5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 170408812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).