3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide

C29H29FN4O3 — CID 56591334

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCCC(NC(=O)c2ccc3[nH]nc(-c4ccc5c(c4)CCO5)c3c2)C1
InChIInChI=1S/C29H29FN4O3/c1-36-27-6-2-5-24(30)23(27)17-34-12-3-4-21(16-34)31-29(35)20-7-9-25-22(15-20)28(33-32-25)19-8-10-26-18(14-19)11-13-37-26/h2,5-10,14-15,21H,3-4,11-13,16-17H2,1H3,(H,31,35)(H,32,33)
InChIKeyADVILSOHORXWPG-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.71
Rot. Bonds6

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide

3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide (PubChem CID 56591334) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
PubChem CID56591334
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCCC(NC(=O)c2ccc3[nH]nc(-c4ccc5c(c4)CCO5)c3c2)C1
InChIInChI=1S/C29H29FN4O3/c1-36-27-6-2-5-24(30)23(27)17-34-12-3-4-21(16-34)31-29(35)20-7-9-25-22(15-20)28(33-32-25)19-8-10-26-18(14-19)11-13-37-26/h2,5-10,14-15,21H,3-4,11-13,16-17H2,1H3,(H,31,35)(H,32,33)
InChIKeyADVILSOHORXWPG-UHFFFAOYSA-N
XLogP4.71
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide (CID 56591334) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CCCC(NC(=O)c2ccc3[nH]nc(-c4ccc5c(c4)CCO5)c3c2)C1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
The InChIKey is ADVILSOHORXWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-36-27-6-2-5-24(30)23(27)17-34-12-3-4-21(16-34)31-29(35)20-7-9-25-22(15-20)28(33-32-25)19-8-10-26-18(14-19)11-13-37-26/h2,5-10,14-15,21H,3-4,11-13,16-17H2,1H3,(H,31,35)(H,32,33).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).