N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

C37H39FN6O4 — CID 70652809

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NCCOCc1ccccc1
InChIInChI=1S/C37H39FN6O4/c1-24-19-26(15-16-39-24)35-29-20-27(11-13-32(29)42-43-35)36(45)41-28-12-14-33(37(46)40-17-18-48-23-25-7-4-3-5-8-25)44(21-28)22-30-31(38)9-6-10-34(30)47-2/h3-11,13,15-16,19-20,28,33H,12,14,17-18,21-23H2,1-2H3,(H,40,46)(H,41,45)(H,42,43)/t28-,33+/m1/s1
InChIKeyMJIHHJCWPZETFP-YDYNHKSESA-N
MW650.76 g/mol
LogP5.18
Rot. Bonds12

About N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652809) has the molecular formula C37H39FN6O4 and a molecular weight of 650.76 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652809
Molecular FormulaC37H39FN6O4
Molecular Weight650.76 g/mol
Exact Mass650.30
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NCCOCc1ccccc1
InChIInChI=1S/C37H39FN6O4/c1-24-19-26(15-16-39-24)35-29-20-27(11-13-32(29)42-43-35)36(45)41-28-12-14-33(37(46)40-17-18-48-23-25-7-4-3-5-8-25)44(21-28)22-30-31(38)9-6-10-34(30)47-2/h3-11,13,15-16,19-20,28,33H,12,14,17-18,21-23H2,1-2H3,(H,40,46)(H,41,45)(H,42,43)/t28-,33+/m1/s1
InChIKeyMJIHHJCWPZETFP-YDYNHKSESA-N
XLogP5.18
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652809) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NCCOCc1ccccc1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is MJIHHJCWPZETFP-YDYNHKSESA-N. The full InChI is InChI=1S/C37H39FN6O4/c1-24-19-26(15-16-39-24)35-29-20-27(11-13-32(29)42-43-35)36(45)41-28-12-14-33(37(46)40-17-18-48-23-25-7-4-3-5-8-25)44(21-28)22-30-31(38)9-6-10-34(30)47-2/h3-11,13,15-16,19-20,28,33H,12,14,17-18,21-23H2,1-2H3,(H,40,46)(H,41,45)(H,42,43)/t28-,33+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 650.76 g/mol, XLogP of 5.18, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-phenylmethoxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).