5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid

C25H19FN4O2 — CID 168728034

IUPAC5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid
SMILESN#Cc1ccc2c(c1)CCCC2Nc1ccc2[nH]nc(-c3ccc(F)c(C(=O)O)c3)c2c1
InChIInChI=1S/C25H19FN4O2/c26-21-8-5-16(11-19(21)25(31)32)24-20-12-17(6-9-23(20)29-30-24)28-22-3-1-2-15-10-14(13-27)4-7-18(15)22/h4-12,22,28H,1-3H2,(H,29,30)(H,31,32)
InChIKeyDDIVVEXXZVSTQK-UHFFFAOYSA-N
MW426.45 g/mol
LogP5.43
Rot. Bonds4

About 5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid

5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid (PubChem CID 168728034) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid
PubChem CID168728034
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC Name5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid
SMILESN#Cc1ccc2c(c1)CCCC2Nc1ccc2[nH]nc(-c3ccc(F)c(C(=O)O)c3)c2c1
InChIInChI=1S/C25H19FN4O2/c26-21-8-5-16(11-19(21)25(31)32)24-20-12-17(6-9-23(20)29-30-24)28-22-3-1-2-15-10-14(13-27)4-7-18(15)22/h4-12,22,28H,1-3H2,(H,29,30)(H,31,32)
InChIKeyDDIVVEXXZVSTQK-UHFFFAOYSA-N
XLogP5.43
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid with MolForge

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Related Compounds

5-[[3-(4-nitrophenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166722544
5-[[3-(1H-indol-6-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727901
5-[[3-(4-methylsulfonylphenyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727965
3-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-N,N-dimethylbenzamide
CID 168727961
5-[[3-(5-methyl-3-pyridinyl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 168727942
5-[[3-(cyclohexen-1-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166722571
5-[[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166722421
(5S)-5-[[3-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166727673
(5S)-5-[[3-(3,6-dihydro-2H-pyran-4-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 159554142
(5S)-5-[(3-iodo-2H-indazol-5-yl)amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850650
2-fluoro-5-[(5-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]benzoic acid
CID 107682089
2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
CID 115485174

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid (CID 168728034) is 5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid is N#Cc1ccc2c(c1)CCCC2Nc1ccc2[nH]nc(-c3ccc(F)c(C(=O)O)c3)c2c1.
What is the InChIKey of 5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is DDIVVEXXZVSTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2/c26-21-8-5-16(11-19(21)25(31)32)24-20-12-17(6-9-23(20)29-30-24)28-22-3-1-2-15-10-14(13-27)4-7-18(15)22/h4-12,22,28H,1-3H2,(H,29,30)(H,31,32).
What are the key properties of 5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid?
5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 426.45 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(6-cyano-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1H-indazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 168728034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).