N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide

C33H39FN6O3 — CID 70652802

About N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide

N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide (PubChem CID 70652802) has the molecular formula C33H39FN6O3 and a molecular weight of 586.71 g/mol. Its IUPAC name is N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide
• PubChem CID: 70652802
• Molecular Formula: C33H39FN6O3
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.31
• IUPAC Name: N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide
• SMILES: COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3n[nH]c(C4(C)C=NC(C)=C4)c3c2)CC[C@H]1C(=O)NC1CCCC1
• InChI: InChI=1S/C33H39FN6O3/c1-20-16-33(2,19-35-20)30-24-15-21(11-13-27(24)38-39-30)31(41)37-23-12-14-28(32(42)36-22-7-4-5-8-22)40(17-23)18-25-26(34)9-6-10-29(25)43-3/h6,9-11,13,15-16,19,22-23,28H,4-5,7-8,12,14,17-18H2,1-3H3,(H,36,42)(H,37,41)(H,38,39)/t23-,28+,33?/m1/s1
• InChIKey: LGCPASFVJXGBEU-CZBUNRLKSA-N
• XLogP: 4.78
• TPSA: 111.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide?

The IUPAC name of N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide (CID 70652802) is N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide.

What is the SMILES notation for N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide?

The canonical SMILES for N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3n[nH]c(C4(C)C=NC(C)=C4)c3c2)CC[C@H]1C(=O)NC1CCCC1.

What is the InChIKey of N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide?

The InChIKey is LGCPASFVJXGBEU-CZBUNRLKSA-N. The full InChI is InChI=1S/C33H39FN6O3/c1-20-16-33(2,19-35-20)30-24-15-21(11-13-27(24)38-39-30)31(41)37-23-12-14-28(32(42)36-22-7-4-5-8-22)40(17-23)18-25-26(34)9-6-10-29(25)43-3/h6,9-11,13,15-16,19,22-23,28H,4-5,7-8,12,14,17-18H2,1-3H3,(H,36,42)(H,37,41)(H,38,39)/t23-,28+,33?/m1/s1.

What are the key properties of N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide?

N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide has a molecular weight of 586.71 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-6-(cyclopentylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(3,5-dimethylpyrrol-3-yl)-2H-indazole-5-carboxamide is sourced from PubChem (CID 70652802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).