N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

C28H27N5OS — CID 56591441

IUPACN-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5csc6ccccc56)C4)cc23)ccn1
InChIInChI=1S/C28H27N5OS/c1-18-13-19(10-11-29-18)27-24-14-20(8-9-25(24)31-32-27)28(34)30-22-5-4-12-33(16-22)15-21-17-35-26-7-3-2-6-23(21)26/h2-3,6-11,13-14,17,22H,4-5,12,15-16H2,1H3,(H,30,34)(H,31,32)/t22-/m1/s1
InChIKeyLCSWRALGTKBZNR-JOCHJYFZSA-N
MW481.63 g/mol
LogP5.54
Rot. Bonds5

About N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 56591441) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID56591441
Molecular FormulaC28H27N5OS
Molecular Weight481.63 g/mol
Exact Mass481.19
IUPAC NameN-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5csc6ccccc56)C4)cc23)ccn1
InChIInChI=1S/C28H27N5OS/c1-18-13-19(10-11-29-18)27-24-14-20(8-9-25(24)31-32-27)28(34)30-22-5-4-12-33(16-22)15-21-17-35-26-7-3-2-6-23(21)26/h2-3,6-11,13-14,17,22H,4-5,12,15-16H2,1H3,(H,30,34)(H,31,32)/t22-/m1/s1
InChIKeyLCSWRALGTKBZNR-JOCHJYFZSA-N
XLogP5.54
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 56591441) is N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5csc6ccccc56)C4)cc23)ccn1.
What is the InChIKey of N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is LCSWRALGTKBZNR-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27N5OS/c1-18-13-19(10-11-29-18)27-24-14-20(8-9-25(24)31-32-27)28(34)30-22-5-4-12-33(16-22)15-21-17-35-26-7-3-2-6-23(21)26/h2-3,6-11,13-14,17,22H,4-5,12,15-16H2,1H3,(H,30,34)(H,31,32)/t22-/m1/s1.
What are the key properties of N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 481.63 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).