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

C32H37FN6O3 — CID 56591380

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

N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 56591380) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
• PubChem CID: 56591380
• Molecular Formula: C32H37FN6O3
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.29
• IUPAC Name: N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
• SMILES: CCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC
• InChI: InChI=1S/C32H37FN6O3/c1-5-38(6-2)32(41)28-13-11-23(18-39(28)19-25-26(33)8-7-9-29(25)42-4)35-31(40)22-10-12-27-24(17-22)30(37-36-27)21-14-15-34-20(3)16-21/h7-10,12,14-17,23,28H,5-6,11,13,18-19H2,1-4H3,(H,35,40)(H,36,37)/t23-,28+/m1/s1
• InChIKey: DTMKTYJQUHQINJ-LXFBAYGMSA-N
• XLogP: 4.71
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?

The IUPAC name of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 56591380) is N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]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-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?

The canonical SMILES for N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]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)CN1Cc1c(F)cccc1OC.

What is the InChIKey of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?

The InChIKey is DTMKTYJQUHQINJ-LXFBAYGMSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-5-38(6-2)32(41)28-13-11-23(18-39(28)19-25-26(33)8-7-9-29(25)42-4)35-31(40)22-10-12-27-24(17-22)30(37-36-27)21-14-15-34-20(3)16-21/h7-10,12,14-17,23,28H,5-6,11,13,18-19H2,1-4H3,(H,35,40)(H,36,37)/t23-,28+/m1/s1.

What are the key properties of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?

N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).