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

C25H24ClFN4O3 — CID 130322555

IUPAC(1R,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]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)N2[C@@H]3[C@H](C)[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnccc12
InChIInChI=1S/C25H24ClFN4O3/c1-13-17-8-20(25(34)29-9-15-4-3-5-19(26)23(15)27)31(24(13)17)22(33)12-30-11-18(14(2)32)16-6-7-28-10-21(16)30/h3-7,10-11,13,17,20,24H,8-9,12H2,1-2H3,(H,29,34)/t13-,17+,20+,24-/m1/s1
InChIKeyDPDGESVBYKIHCI-LYGOGBJVSA-N
MW482.94 g/mol
LogP3.58
Rot. Bonds6

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

(1R,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 130322555) has the molecular formula C25H24ClFN4O3 and a molecular weight of 482.94 g/mol. Its IUPAC name is (1R,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]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,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID130322555
Molecular FormulaC25H24ClFN4O3
Molecular Weight482.94 g/mol
Exact Mass482.15
IUPAC Name(1R,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]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)N2[C@@H]3[C@H](C)[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnccc12
InChIInChI=1S/C25H24ClFN4O3/c1-13-17-8-20(25(34)29-9-15-4-3-5-19(26)23(15)27)31(24(13)17)22(33)12-30-11-18(14(2)32)16-6-7-28-10-21(16)30/h3-7,10-11,13,17,20,24H,8-9,12H2,1-2H3,(H,29,34)/t13-,17+,20+,24-/m1/s1
InChIKeyDPDGESVBYKIHCI-LYGOGBJVSA-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,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]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

(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
CID 163614805
(2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 118323480
[3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indol-6-yl] hydrogen carbonate
CID 130301657
2-[2-[3-acetyl-6-(cyclopropylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 123904147
3-acetyl-1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 71009647
1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
CID 123627742
(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322522
(2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide
CID 129106639
2-[2-[3-acetyl-5-(N,N-dimethylcarbamimidoyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 77462871
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenylphosphinic acid
CID 123887546
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-oxo-phenylphosphanium
CID 121447635

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]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,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 130322555) is (1R,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]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,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]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,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]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)N2[C@@H]3[C@H](C)[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cnccc12.
What is the InChIKey of (1R,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is DPDGESVBYKIHCI-LYGOGBJVSA-N. The full InChI is InChI=1S/C25H24ClFN4O3/c1-13-17-8-20(25(34)29-9-15-4-3-5-19(26)23(15)27)31(24(13)17)22(33)12-30-11-18(14(2)32)16-6-7-28-10-21(16)30/h3-7,10-11,13,17,20,24H,8-9,12H2,1-2H3,(H,29,34)/t13-,17+,20+,24-/m1/s1.
What are the key properties of (1R,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]pyridin-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]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,3S,5S,6R)-2-[2-(3-acetylpyrrolo[2,3-c]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 130322555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).