1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile

C22H16Cl2FN7O — CID 167156129

IUPAC1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile
SMILESN#CC1CCN1c1ccc(-c2n[nH]c3cc(F)c(O[C@H](N)c4c(Cl)cncc4Cl)cc23)cn1
InChIInChI=1S/C22H16Cl2FN7O/c23-14-9-28-10-15(24)20(14)22(27)33-18-5-13-17(6-16(18)25)30-31-21(13)11-1-2-19(29-8-11)32-4-3-12(32)7-26/h1-2,5-6,8-10,12,22H,3-4,27H2,(H,30,31)/t12?,22-/m0/s1
InChIKeyAMNOQSMZARKTRN-BOSPWLJNSA-N
MW484.32 g/mol
LogP4.60
Rot. Bonds5

About 1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile

1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile (PubChem CID 167156129) has the molecular formula C22H16Cl2FN7O and a molecular weight of 484.32 g/mol. Its IUPAC name is 1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile
PubChem CID167156129
Molecular FormulaC22H16Cl2FN7O
Molecular Weight484.32 g/mol
Exact Mass483.08
IUPAC Name1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile
SMILESN#CC1CCN1c1ccc(-c2n[nH]c3cc(F)c(O[C@H](N)c4c(Cl)cncc4Cl)cc23)cn1
InChIInChI=1S/C22H16Cl2FN7O/c23-14-9-28-10-15(24)20(14)22(27)33-18-5-13-17(6-16(18)25)30-31-21(13)11-1-2-19(29-8-11)32-4-3-12(32)7-26/h1-2,5-6,8-10,12,22H,3-4,27H2,(H,30,31)/t12?,22-/m0/s1
InChIKeyAMNOQSMZARKTRN-BOSPWLJNSA-N
XLogP4.60
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.32
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile
CID 174338366
5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-chloro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile
CID 167156330
5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile
CID 171408949
[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine
CID 167155990
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[6-[(2S)-2-methylazetidin-1-yl]-3-pyridinyl]-1H-indazole
CID 174222955
N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide
CID 174337964
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
CID 171663696
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole
CID 174223132
ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 167156036
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(3,3-dimethylazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluoro-1H-indazole
CID 174338057
2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile
CID 170709177
4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperidine-1-carboxamide
CID 174339067

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile?
The IUPAC name of 1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile (CID 167156129) is 1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile.
What is the SMILES notation for 1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile?
The canonical SMILES for 1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile is N#CC1CCN1c1ccc(-c2n[nH]c3cc(F)c(O[C@H](N)c4c(Cl)cncc4Cl)cc23)cn1.
What is the InChIKey of 1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile?
The InChIKey is AMNOQSMZARKTRN-BOSPWLJNSA-N. The full InChI is InChI=1S/C22H16Cl2FN7O/c23-14-9-28-10-15(24)20(14)22(27)33-18-5-13-17(6-16(18)25)30-31-21(13)11-1-2-19(29-8-11)32-4-3-12(32)7-26/h1-2,5-6,8-10,12,22H,3-4,27H2,(H,30,31)/t12?,22-/m0/s1.
What are the key properties of 1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile?
1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile has a molecular weight of 484.32 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]azetidine-2-carbonitrile is sourced from PubChem (CID 167156129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).