6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

C25H25ClN6O — CID 167423736

IUPAC6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C3CC[C@H]2CN(C(=O)CCNC2(c4cc(Cl)cc(C#N)c4)CC2)C3)nc1
InChIInChI=1S/C25H25ClN6O/c26-20-10-18(13-28)9-19(11-20)25(6-7-25)30-8-5-24(33)31-15-21-2-3-22(16-31)32(21)23-4-1-17(12-27)14-29-23/h1,4,9-11,14,21-22,30H,2-3,5-8,15-16H2/t21-,22?/m0/s1
InChIKeyPEACIKWUWYXOSI-HMTLIYDFSA-N
MW460.97 g/mol
LogP3.33
Rot. Bonds6

About 6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (PubChem CID 167423736) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
PubChem CID167423736
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C3CC[C@H]2CN(C(=O)CCNC2(c4cc(Cl)cc(C#N)c4)CC2)C3)nc1
InChIInChI=1S/C25H25ClN6O/c26-20-10-18(13-28)9-19(11-20)25(6-7-25)30-8-5-24(33)31-15-21-2-3-22(16-31)32(21)23-4-1-17(12-27)14-29-23/h1,4,9-11,14,21-22,30H,2-3,5-8,15-16H2/t21-,22?/m0/s1
InChIKeyPEACIKWUWYXOSI-HMTLIYDFSA-N
XLogP3.33
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-[3-[3-[[1-(3-isocyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423688
6-[(5S)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]methoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423685
6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423631
6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423765
6-[(6R)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156724148
6-[(5S)-3-[2-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423630
6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423720
6-[(6R)-3-[2-[[1-(2,6-difluorophenyl)cyclopropyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156724187
2-chloro-1-[8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 153213338
6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile
CID 63770111
3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
CID 167556323
6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 156723980

Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (CID 167423736) is 6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2C3CC[C@H]2CN(C(=O)CCNC2(c4cc(Cl)cc(C#N)c4)CC2)C3)nc1.
What is the InChIKey of 6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?
The InChIKey is PEACIKWUWYXOSI-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H25ClN6O/c26-20-10-18(13-28)9-19(11-20)25(6-7-25)30-8-5-24(33)31-15-21-2-3-22(16-31)32(21)23-4-1-17(12-27)14-29-23/h1,4,9-11,14,21-22,30H,2-3,5-8,15-16H2/t21-,22?/m0/s1.
What are the key properties of 6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?
6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile has a molecular weight of 460.97 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S)-3-[3-[[1-(3-chloro-5-cyanophenyl)cyclopropyl]amino]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167423736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).