(1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H24ClFN4O3 — CID 163611789

IUPAC(1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C(C(=O)NCc3cccc(Cl)c3F)C[C@H]3[C@@H](C)[C@H]32)c2cccnc12
InChIInChI=1S/C25H24ClFN4O3/c1-13-16-9-20(25(34)29-10-15-5-3-6-18(26)22(15)27)31(24(13)16)21(33)12-30-11-17(14(2)32)23-19(30)7-4-8-28-23/h3-8,11,13,16,20,24H,9-10,12H2,1-2H3,(H,29,34)/t13-,16+,20?,24-/m1/s1
InChIKeyHGOAMSATRFJSOT-FYJMOKGTSA-N
MW482.94 g/mol
LogP3.58
Rot. Bonds6

About (1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 163611789) has the molecular formula C25H24ClFN4O3 and a molecular weight of 482.94 g/mol. Its IUPAC name is (1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID163611789
Molecular FormulaC25H24ClFN4O3
Molecular Weight482.94 g/mol
Exact Mass482.15
IUPAC Name(1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C(C(=O)NCc3cccc(Cl)c3F)C[C@H]3[C@@H](C)[C@H]32)c2cccnc12
InChIInChI=1S/C25H24ClFN4O3/c1-13-16-9-20(25(34)29-10-15-5-3-6-18(26)22(15)27)31(24(13)16)21(33)12-30-11-17(14(2)32)23-19(30)7-4-8-28-23/h3-8,11,13,16,20,24H,9-10,12H2,1-2H3,(H,29,34)/t13-,16+,20?,24-/m1/s1
InChIKeyHGOAMSATRFJSOT-FYJMOKGTSA-N
XLogP3.58
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

Indibulin
CID 2929
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280236
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
Factor D inhibitor 6
CID 68283608
1-(4-benzoylpiperazin-1-yl)-2-[7-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280253
2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]acetamide
CID 71533687
2-((S)-7-(3-Chlorophenyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl)-N-((S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl)acetamide
CID 71547862
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 507791
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280227
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495828

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 163611789) is (1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2C(C(=O)NCc3cccc(Cl)c3F)C[C@H]3[C@@H](C)[C@H]32)c2cccnc12.
What is the InChIKey of (1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is HGOAMSATRFJSOT-FYJMOKGTSA-N. The full InChI is InChI=1S/C25H24ClFN4O3/c1-13-16-9-20(25(34)29-10-15-5-3-6-18(26)22(15)27)31(24(13)16)21(33)12-30-11-17(14(2)32)23-19(30)7-4-8-28-23/h3-8,11,13,16,20,24H,9-10,12H2,1-2H3,(H,29,34)/t13-,16+,20?,24-/m1/s1.
What are the key properties of (1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 482.94 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-2-[2-(3-acetylpyrrolo[3,2-b]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 163611789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).