N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C28H24N6OS — CID 134146966

IUPACN-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCn1nc(C2CC2)cc1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C28H24N6OS/c1-34-27(17-24(33-34)18-9-10-18)30-28(35)22-7-2-3-8-26(22)36-20-12-13-21-23(31-32-25(21)16-20)14-11-19-6-4-5-15-29-19/h2-8,11-18H,9-10H2,1H3,(H,30,35)(H,31,32)/b14-11+
InChIKeyZJABDDJOAALARU-SDNWHVSQSA-N
MW492.61 g/mol
LogP6.14
Rot. Bonds7

About N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134146966) has the molecular formula C28H24N6OS and a molecular weight of 492.61 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID134146966
Molecular FormulaC28H24N6OS
Molecular Weight492.61 g/mol
Exact Mass492.17
IUPAC NameN-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCn1nc(C2CC2)cc1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C28H24N6OS/c1-34-27(17-24(33-34)18-9-10-18)30-28(35)22-7-2-3-8-26(22)36-20-12-13-21-23(31-32-25(21)16-20)14-11-19-6-4-5-15-29-19/h2-8,11-18H,9-10H2,1H3,(H,30,35)(H,31,32)/b14-11+
InChIKeyZJABDDJOAALARU-SDNWHVSQSA-N
XLogP6.14
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134146966) is N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is Cn1nc(C2CC2)cc1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is ZJABDDJOAALARU-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H24N6OS/c1-34-27(17-24(33-34)18-9-10-18)30-28(35)22-7-2-3-8-26(22)36-20-12-13-21-23(31-32-25(21)16-20)14-11-19-6-4-5-15-29-19/h2-8,11-18H,9-10H2,1H3,(H,30,35)(H,31,32)/b14-11+.
What are the key properties of N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 492.61 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134146966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).