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

C34H38FN7O3 — CID 89499101

IUPACN-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C34H38FN7O3/c1-5-41(6-2)34(44)30-15-12-24(19-42(30)20-26-27(35)8-7-9-31(26)45-4)36-33(43)22-11-14-29-25(17-22)32(38-37-29)21-10-13-28-23(16-21)18-40(3)39-28/h7-11,13-14,16-18,24,30H,5-6,12,15,19-20H2,1-4H3,(H,36,43)(H,37,38)/t24-,30+/m1/s1
InChIKeyIPVBJOHGROTSOL-HLADLETHSA-N
MW611.72 g/mol
LogP4.90
Rot. Bonds9

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

N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide (PubChem CID 89499101) has the molecular formula C34H38FN7O3 and a molecular weight of 611.72 g/mol. Its IUPAC name is N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
PubChem CID89499101
Molecular FormulaC34H38FN7O3
Molecular Weight611.72 g/mol
Exact Mass611.30
IUPAC NameN-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C34H38FN7O3/c1-5-41(6-2)34(44)30-15-12-24(19-42(30)20-26-27(35)8-7-9-31(26)45-4)36-33(43)22-11-14-29-25(17-22)32(38-37-29)21-10-13-28-23(16-21)18-40(3)39-28/h7-11,13-14,16-18,24,30H,5-6,12,15,19-20H2,1-4H3,(H,36,43)(H,37,38)/t24-,30+/m1/s1
InChIKeyIPVBJOHGROTSOL-HLADLETHSA-N
XLogP4.90
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide (CID 89499101) is N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide is CCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)CN1Cc1c(F)cccc1OC.
What is the InChIKey of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
The InChIKey is IPVBJOHGROTSOL-HLADLETHSA-N. The full InChI is InChI=1S/C34H38FN7O3/c1-5-41(6-2)34(44)30-15-12-24(19-42(30)20-26-27(35)8-7-9-31(26)45-4)36-33(43)22-11-14-29-25(17-22)32(38-37-29)21-10-13-28-23(16-21)18-40(3)39-28/h7-11,13-14,16-18,24,30H,5-6,12,15,19-20H2,1-4H3,(H,36,43)(H,37,38)/t24-,30+/m1/s1.
What are the key properties of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide has a molecular weight of 611.72 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 89499101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).