N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide

C32H37FN4O3 — CID 123613855

About N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide

N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide (PubChem CID 123613855) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide
• PubChem CID: 123613855
• Molecular Formula: C32H37FN4O3
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.28
• IUPAC Name: N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide
• SMILES: Cc1c(C(=O)NCCOCC2CC2)ccc2nn(CC3CN(C(=O)C4=CC=C(C5=CC=C(F)CC5)CC4)C3)cc12
• InChI: InChI=1S/C32H37FN4O3/c1-21-28(31(38)34-14-15-40-20-22-2-3-22)12-13-30-29(21)19-37(35-30)18-23-16-36(17-23)32(39)26-6-4-24(5-7-26)25-8-10-27(33)11-9-25/h4,6,8,10,12-13,19,22-23H,2-3,5,7,9,11,14-18,20H2,1H3,(H,34,38)
• InChIKey: FQFKKRULNVCKSJ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide?

The IUPAC name of N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide (CID 123613855) is N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide.

What is the SMILES notation for N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide?

The canonical SMILES for N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide is Cc1c(C(=O)NCCOCC2CC2)ccc2nn(CC3CN(C(=O)C4=CC=C(C5=CC=C(F)CC5)CC4)C3)cc12.

What is the InChIKey of N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide?

The InChIKey is FQFKKRULNVCKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-21-28(31(38)34-14-15-40-20-22-2-3-22)12-13-30-29(21)19-37(35-30)18-23-16-36(17-23)32(39)26-6-4-24(5-7-26)25-8-10-27(33)11-9-25/h4,6,8,10,12-13,19,22-23H,2-3,5,7,9,11,14-18,20H2,1H3,(H,34,38).

What are the key properties of N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide?

N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide has a molecular weight of 544.67 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene-1-carbonyl]azetidin-3-yl]methyl]-4-methylindazole-5-carboxamide is sourced from PubChem (CID 123613855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).