6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide

C27H20N6O2S — CID 134152323

IUPAC6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)nc1
InChIInChI=1S/C27H20N6O2S/c28-26(34)17-8-13-25(30-16-17)31-27(35)21-6-1-2-7-24(21)36-19-10-11-20-22(32-33-23(20)15-19)12-9-18-5-3-4-14-29-18/h1-16H,(H2,28,34)(H,32,33)(H,30,31,35)/b12-9+
InChIKeyMMORCLGNJKMGQE-FMIVXFBMSA-N
MW492.56 g/mol
LogP5.03
Rot. Bonds7

About 6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide

6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide (PubChem CID 134152323) has the molecular formula C27H20N6O2S and a molecular weight of 492.56 g/mol. Its IUPAC name is 6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide
PubChem CID134152323
Molecular FormulaC27H20N6O2S
Molecular Weight492.56 g/mol
Exact Mass492.14
IUPAC Name6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)nc1
InChIInChI=1S/C27H20N6O2S/c28-26(34)17-8-13-25(30-16-17)31-27(35)21-6-1-2-7-24(21)36-19-10-11-20-22(32-33-23(20)15-19)12-9-18-5-3-4-14-29-18/h1-16H,(H2,28,34)(H,32,33)(H,30,31,35)/b12-9+
InChIKeyMMORCLGNJKMGQE-FMIVXFBMSA-N
XLogP5.03
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide (CID 134152323) is 6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide is NC(=O)c1ccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)nc1.
What is the InChIKey of 6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide?
The InChIKey is MMORCLGNJKMGQE-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H20N6O2S/c28-26(34)17-8-13-25(30-16-17)31-27(35)21-6-1-2-7-24(21)36-19-10-11-20-22(32-33-23(20)15-19)12-9-18-5-3-4-14-29-18/h1-16H,(H2,28,34)(H,32,33)(H,30,31,35)/b12-9+.
What are the key properties of 6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide?
6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 134152323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).