4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde

C50H48F2N10O3 — CID 159727111

IUPAC4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde
SMILESFC1CCCN(c2ccc3nc(-c4n[nH]c5ccc(Oc6ccccc6)cc45)[nH]c3c2)C1.Nc1ccc(N2CCCC(F)C2)cc1N.O=Cc1[nH]nc2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C25H22FN5O.C14H10N2O2.C11H16FN3/c26-16-5-4-12-31(15-16)17-8-10-22-23(13-17)28-25(27-22)24-20-14-19(9-11-21(20)29-30-24)32-18-6-2-1-3-7-18;17-9-14-12-8-11(6-7-13(12)15-16-14)18-10-4-2-1-3-5-10;12-8-2-1-5-15(7-8)9-3-4-10(13)11(14)6-9/h1-3,6-11,13-14,16H,4-5,12,15H2,(H,27,28)(H,29,30);1-9H,(H,15,16);3-4,6,8H,1-2,5,7,13-14H2
InChIKeyNATTYYTWOGPPAA-UHFFFAOYSA-N
MW875.00 g/mol
LogP10.79
Rot. Bonds8

About 4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde

4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde (PubChem CID 159727111) has the molecular formula C50H48F2N10O3 and a molecular weight of 875.00 g/mol. Its IUPAC name is 4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde.

Molecular Properties

Compound Name4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde
PubChem CID159727111
Molecular FormulaC50H48F2N10O3
Molecular Weight875.00 g/mol
Exact Mass874.39
IUPAC Name4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde
SMILESFC1CCCN(c2ccc3nc(-c4n[nH]c5ccc(Oc6ccccc6)cc45)[nH]c3c2)C1.Nc1ccc(N2CCCC(F)C2)cc1N.O=Cc1[nH]nc2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C25H22FN5O.C14H10N2O2.C11H16FN3/c26-16-5-4-12-31(15-16)17-8-10-22-23(13-17)28-25(27-22)24-20-14-19(9-11-21(20)29-30-24)32-18-6-2-1-3-7-18;17-9-14-12-8-11(6-7-13(12)15-16-14)18-10-4-2-1-3-5-10;12-8-2-1-5-15(7-8)9-3-4-10(13)11(14)6-9/h1-3,6-11,13-14,16H,4-5,12,15H2,(H,27,28)(H,29,30);1-9H,(H,15,16);3-4,6,8H,1-2,5,7,13-14H2
InChIKeyNATTYYTWOGPPAA-UHFFFAOYSA-N
XLogP10.79
TPSA180.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.00
LogP ≤ 510.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-methoxy-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-N,N-dimethylpyrrolidin-3-amine
CID 135820363
1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol
CID 135820374
2-(5-ethoxy-1H-indazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
CID 135820313
1-[4-[2-(5-methoxy-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1-methylpiperazin-2-yl]-N,N-dimethylmethanamine
CID 154053542
2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile
CID 135820485
2-(5-bromo-1H-indazol-3-yl)-6-(4-cyclohexylpiperazin-1-yl)-1H-benzimidazole
CID 135820166
3-[6-(4-cyclohexylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-methyl-1H-indazole
CID 135820201
3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 135820273
2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
CID 137133151
3-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-methyl-1H-indazole
CID 135820455
N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine
CID 135819889
2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]oxy]pyridine-3-carbonitrile
CID 135819884

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde?
The IUPAC name of 4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde (CID 159727111) is 4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde.
What is the SMILES notation for 4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde?
The canonical SMILES for 4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde is FC1CCCN(c2ccc3nc(-c4n[nH]c5ccc(Oc6ccccc6)cc45)[nH]c3c2)C1.Nc1ccc(N2CCCC(F)C2)cc1N.O=Cc1[nH]nc2ccc(Oc3ccccc3)cc12.
What is the InChIKey of 4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde?
The InChIKey is NATTYYTWOGPPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O.C14H10N2O2.C11H16FN3/c26-16-5-4-12-31(15-16)17-8-10-22-23(13-17)28-25(27-22)24-20-14-19(9-11-21(20)29-30-24)32-18-6-2-1-3-7-18;17-9-14-12-8-11(6-7-13(12)15-16-14)18-10-4-2-1-3-5-10;12-8-2-1-5-15(7-8)9-3-4-10(13)11(14)6-9/h1-3,6-11,13-14,16H,4-5,12,15H2,(H,27,28)(H,29,30);1-9H,(H,15,16);3-4,6,8H,1-2,5,7,13-14H2.
What are the key properties of 4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde?
4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde has a molecular weight of 875.00 g/mol, XLogP of 10.79, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropiperidin-1-yl)benzene-1,2-diamine;3-[6-(3-fluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-phenoxy-1H-indazole;5-phenoxy-2H-indazole-3-carbaldehyde is sourced from PubChem (CID 159727111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).