(2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone

C25H21FN8O — CID 171636736

IUPAC(2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone
SMILESNc1cc(C(=O)N2CC(c3nn(Cc4cn(-c5ccccc5)nn4)c4cccc(F)c34)C2)ccn1
InChIInChI=1S/C25H21FN8O/c26-20-7-4-8-21-23(20)24(17-12-32(13-17)25(35)16-9-10-28-22(27)11-16)30-34(21)15-18-14-33(31-29-18)19-5-2-1-3-6-19/h1-11,14,17H,12-13,15H2,(H2,27,28)
InChIKeyVRPUYGWJDLEZPO-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.02
Rot. Bonds5

About (2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone

(2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone (PubChem CID 171636736) has the molecular formula C25H21FN8O and a molecular weight of 468.50 g/mol. Its IUPAC name is (2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone
PubChem CID171636736
Molecular FormulaC25H21FN8O
Molecular Weight468.50 g/mol
Exact Mass468.18
IUPAC Name(2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone
SMILESNc1cc(C(=O)N2CC(c3nn(Cc4cn(-c5ccccc5)nn4)c4cccc(F)c34)C2)ccn1
InChIInChI=1S/C25H21FN8O/c26-20-7-4-8-21-23(20)24(17-12-32(13-17)25(35)16-9-10-28-22(27)11-16)30-34(21)15-18-14-33(31-29-18)19-5-2-1-3-6-19/h1-11,14,17H,12-13,15H2,(H2,27,28)
InChIKeyVRPUYGWJDLEZPO-UHFFFAOYSA-N
XLogP3.02
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-amino-4-pyridinyl)-[3-[1-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-4-fluoroindazol-3-yl]azetidin-1-yl]methanone;hydrochloride
CID 171636677
2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4-fluoroindazol-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)acetamide
CID 171636850
(2-amino-4-pyridinyl)-[3-(4-fluoro-2H-indazol-3-yl)azetidin-1-yl]methanone
CID 177308012
2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethanone
CID 171636786
2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethanone
CID 171636669
tert-butyl 3-[4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]azetidine-1-carboxylate
CID 171636733
(2-amino-4-pyridinyl)-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72866577
(2-amino-4-pyridinyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 55043295
2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 171636698
tert-butyl 3-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-4-fluoroindazol-3-yl]azetidine-1-carboxylate
CID 171636755
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(pyridin-2-ylmethyl)indol-3-yl]ethane-1,2-dione
CID 506438
(2-amino-4-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 55158605

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone?
The IUPAC name of (2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone (CID 171636736) is (2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone?
The canonical SMILES for (2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone is Nc1cc(C(=O)N2CC(c3nn(Cc4cn(-c5ccccc5)nn4)c4cccc(F)c34)C2)ccn1.
What is the InChIKey of (2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone?
The InChIKey is VRPUYGWJDLEZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O/c26-20-7-4-8-21-23(20)24(17-12-32(13-17)25(35)16-9-10-28-22(27)11-16)30-34(21)15-18-14-33(31-29-18)19-5-2-1-3-6-19/h1-11,14,17H,12-13,15H2,(H2,27,28).
What are the key properties of (2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone?
(2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone has a molecular weight of 468.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-pyridinyl)-[3-[4-fluoro-1-[(1-phenyltriazol-4-yl)methyl]indazol-3-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 171636736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).