2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide

C33H35ClF2N4O2 — CID 66700774

About 2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide

2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide (PubChem CID 66700774) has the molecular formula C33H35ClF2N4O2 and a molecular weight of 593.12 g/mol. Its IUPAC name is 2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide
• PubChem CID: 66700774
• Molecular Formula: C33H35ClF2N4O2
• Molecular Weight: 593.12 g/mol
• Exact Mass: 592.24
• IUPAC Name: 2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide
• SMILES: CC1(C)Cc2ccc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cc2C1NC(=O)c1cc(F)c(F)cc1Cl
• InChI: InChI=1S/C33H35ClF2N4O2/c1-32(2)20-22-4-3-21(17-24(22)29(32)38-30(41)25-18-27(35)28(36)19-26(25)34)31(42)40-15-9-33(10-16-40)7-13-39(14-8-33)23-5-11-37-12-6-23/h3-6,11-12,17-19,29H,7-10,13-16,20H2,1-2H3,(H,38,41)
• InChIKey: RUNIECZEUMRRLE-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.12
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide?

The IUPAC name of 2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide (CID 66700774) is 2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide.

What is the SMILES notation for 2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide?

The canonical SMILES for 2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide is CC1(C)Cc2ccc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cc2C1NC(=O)c1cc(F)c(F)cc1Cl.

What is the InChIKey of 2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide?

The InChIKey is RUNIECZEUMRRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF2N4O2/c1-32(2)20-22-4-3-21(17-24(22)29(32)38-30(41)25-18-27(35)28(36)19-26(25)34)31(42)40-15-9-33(10-16-40)7-13-39(14-8-33)23-5-11-37-12-6-23/h3-6,11-12,17-19,29H,7-10,13-16,20H2,1-2H3,(H,38,41).

What are the key properties of 2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide?

2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide has a molecular weight of 593.12 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2,2-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,3-dihydroinden-1-yl]-4,5-difluorobenzamide is sourced from PubChem (CID 66700774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).