5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole

C24H18ClFN8 — CID 118018190

IUPAC5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole
SMILESCC/C(=C(/c1ccc(/C=C/c2nn[nH]n2)nc1)c1ccc2n[nH]c(F)c2c1)c1ccncc1Cl
InChIInChI=1S/C24H18ClFN8/c1-2-17(18-9-10-27-13-20(18)25)23(14-4-7-21-19(11-14)24(26)32-29-21)15-3-5-16(28-12-15)6-8-22-30-33-34-31-22/h3-13H,2H2,1H3,(H,29,32)(H,30,31,33,34)/b8-6+,23-17-
InChIKeyRKNPWDQNTQJNBT-FTJGCDMXSA-N
MW472.92 g/mol
LogP5.20
Rot. Bonds6

About 5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole

5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole (PubChem CID 118018190) has the molecular formula C24H18ClFN8 and a molecular weight of 472.92 g/mol. Its IUPAC name is 5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole.

Molecular Properties

Compound Name5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole
PubChem CID118018190
Molecular FormulaC24H18ClFN8
Molecular Weight472.92 g/mol
Exact Mass472.13
IUPAC Name5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole
SMILESCC/C(=C(/c1ccc(/C=C/c2nn[nH]n2)nc1)c1ccc2n[nH]c(F)c2c1)c1ccncc1Cl
InChIInChI=1S/C24H18ClFN8/c1-2-17(18-9-10-27-13-20(18)25)23(14-4-7-21-19(11-14)24(26)32-29-21)15-3-5-16(28-12-15)6-8-22-30-33-34-31-22/h3-13H,2H2,1H3,(H,29,32)(H,30,31,33,34)/b8-6+,23-17-
InChIKeyRKNPWDQNTQJNBT-FTJGCDMXSA-N
XLogP5.20
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.92
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

FR-180204
CID 11493598
5-(2-Phenyl-pyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-ylamine
CID 53338808
1-[(3-chloro-4-fluorophenyl)methyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71554729
US10100045, Example 16
CID 134450053
US10100045, Example 24
CID 134450187
US10100045, Example 20
CID 134450391
US10087185, Example 44
CID 134452552
US10087185, Example 53
CID 134452559
7-(7-Chloro-1H-indazol-5-yl)-6-(difluoromethyl)-2-
CID 134452624
US10087185, Example 125
CID 134452629
US10155769, Example 34
CID 134452802
US10155769, Example 37
CID 134452826

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole?
The IUPAC name of 5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole (CID 118018190) is 5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole.
What is the SMILES notation for 5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole?
The canonical SMILES for 5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole is CC/C(=C(/c1ccc(/C=C/c2nn[nH]n2)nc1)c1ccc2n[nH]c(F)c2c1)c1ccncc1Cl.
What is the InChIKey of 5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole?
The InChIKey is RKNPWDQNTQJNBT-FTJGCDMXSA-N. The full InChI is InChI=1S/C24H18ClFN8/c1-2-17(18-9-10-27-13-20(18)25)23(14-4-7-21-19(11-14)24(26)32-29-21)15-3-5-16(28-12-15)6-8-22-30-33-34-31-22/h3-13H,2H2,1H3,(H,29,32)(H,30,31,33,34)/b8-6+,23-17-.
What are the key properties of 5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole?
5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole has a molecular weight of 472.92 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(3-chloro-4-pyridinyl)-1-[6-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-3-pyridinyl]but-1-enyl]-3-fluoro-2H-indazole is sourced from PubChem (CID 118018190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).