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

C32H38N6O2 — CID 70652202

IUPACN-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1CCc1ccccc1
InChIInChI=1S/C32H38N6O2/c1-4-37(5-2)32(40)29-14-12-26(21-38(29)18-16-23-9-7-6-8-10-23)34-31(39)25-11-13-28-27(20-25)30(36-35-28)24-15-17-33-22(3)19-24/h6-11,13,15,17,19-20,26,29H,4-5,12,14,16,18,21H2,1-3H3,(H,34,39)(H,35,36)/t26-,29+/m1/s1
InChIKeyWNUIWNLMBLSCIS-UHSQPCAPSA-N
MW538.70 g/mol
LogP4.61
Rot. Bonds9

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

N-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652202) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is N-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652202
Molecular FormulaC32H38N6O2
Molecular Weight538.70 g/mol
Exact Mass538.31
IUPAC NameN-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1CCc1ccccc1
InChIInChI=1S/C32H38N6O2/c1-4-37(5-2)32(40)29-14-12-26(21-38(29)18-16-23-9-7-6-8-10-23)34-31(39)25-11-13-28-27(20-25)30(36-35-28)24-15-17-33-22(3)19-24/h6-11,13,15,17,19-20,26,29H,4-5,12,14,16,18,21H2,1-3H3,(H,34,39)(H,35,36)/t26-,29+/m1/s1
InChIKeyWNUIWNLMBLSCIS-UHSQPCAPSA-N
XLogP4.61
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652202) is N-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is CCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1CCc1ccccc1.
What is the InChIKey of N-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is WNUIWNLMBLSCIS-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-4-37(5-2)32(40)29-14-12-26(21-38(29)18-16-23-9-7-6-8-10-23)34-31(39)25-11-13-28-27(20-25)30(36-35-28)24-15-17-33-22(3)19-24/h6-11,13,15,17,19-20,26,29H,4-5,12,14,16,18,21H2,1-3H3,(H,34,39)(H,35,36)/t26-,29+/m1/s1.
What are the key properties of N-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 538.70 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(diethylcarbamoyl)-1-(2-phenylethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).