N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide

C30H27FN6O2 — CID 144555416

About N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide

N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide (PubChem CID 144555416) has the molecular formula C30H27FN6O2 and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide
• PubChem CID: 144555416
• Molecular Formula: C30H27FN6O2
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.22
• IUPAC Name: N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide
• SMILES: O=C(Nc1ccc(-c2ccccc2F)nc1)c1n[nH]c2ccc(C3=CCC(CN4CCOCC4)=CN=C3)cc12
• InChI: InChI=1S/C30H27FN6O2/c31-26-4-2-1-3-24(26)27-10-8-23(18-33-27)34-30(38)29-25-15-21(7-9-28(25)35-36-29)22-6-5-20(16-32-17-22)19-37-11-13-39-14-12-37/h1-4,6-10,15-18H,5,11-14,19H2,(H,34,38)(H,35,36)
• InChIKey: GQPIAWHYFDSKJK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide?

The IUPAC name of N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide (CID 144555416) is N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide.

What is the SMILES notation for N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide?

The canonical SMILES for N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(-c2ccccc2F)nc1)c1n[nH]c2ccc(C3=CCC(CN4CCOCC4)=CN=C3)cc12.

What is the InChIKey of N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide?

The InChIKey is GQPIAWHYFDSKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O2/c31-26-4-2-1-3-24(26)27-10-8-23(18-33-27)34-30(38)29-25-15-21(7-9-28(25)35-36-29)22-6-5-20(16-32-17-22)19-37-11-13-39-14-12-37/h1-4,6-10,15-18H,5,11-14,19H2,(H,34,38)(H,35,36).

What are the key properties of N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide?

N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-fluorophenyl)-3-pyridinyl]-5-[3-(morpholin-4-ylmethyl)-4H-azepin-6-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 144555416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).