N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide

C33H38ClF2N5O2S — CID 163226953

About N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide

N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide (PubChem CID 163226953) has the molecular formula C33H38ClF2N5O2S and a molecular weight of 642.22 g/mol. Its IUPAC name is N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide.

Molecular Properties

• Compound Name: N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide
• PubChem CID: 163226953
• Molecular Formula: C33H38ClF2N5O2S
• Molecular Weight: 642.22 g/mol
• Exact Mass: 641.24
• IUPAC Name: N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide
• SMILES: C=CC(=O)N1CCN(/C2=N/C(CCCN3CC=CC(C)C3)CSc3c(NC=O)c2cc(Cl)c3-c2ccc(F)cc2F)C(C)C1
• InChI: InChI=1S/C33H38ClF2N5O2S/c1-4-29(43)40-13-14-41(22(3)18-40)33-26-16-27(34)30(25-10-9-23(35)15-28(25)36)32(31(26)37-20-42)44-19-24(38-33)8-6-12-39-11-5-7-21(2)17-39/h4-5,7,9-10,15-16,20-22,24H,1,6,8,11-14,17-19H2,2-3H3,(H,37,42)/b38-33+
• InChIKey: MIWZZOWMUINXPY-NNIBMBRCSA-N
• XLogP: 6.08
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.22
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide?

The IUPAC name of N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide (CID 163226953) is N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide.

What is the SMILES notation for N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide?

The canonical SMILES for N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide is C=CC(=O)N1CCN(/C2=N/C(CCCN3CC=CC(C)C3)CSc3c(NC=O)c2cc(Cl)c3-c2ccc(F)cc2F)C(C)C1.

What is the InChIKey of N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide?

The InChIKey is MIWZZOWMUINXPY-NNIBMBRCSA-N. The full InChI is InChI=1S/C33H38ClF2N5O2S/c1-4-29(43)40-13-14-41(22(3)18-40)33-26-16-27(34)30(25-10-9-23(35)15-28(25)36)32(31(26)37-20-42)44-19-24(38-33)8-6-12-39-11-5-7-21(2)17-39/h4-5,7,9-10,15-16,20-22,24H,1,6,8,11-14,17-19H2,2-3H3,(H,37,42)/b38-33+.

What are the key properties of N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide?

N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide has a molecular weight of 642.22 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-chloro-10-(2,4-difluorophenyl)-4-[3-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-6-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-thia-5-azabicyclo[5.3.1]undeca-1(11),5,7,9-tetraen-11-yl]formamide is sourced from PubChem (CID 163226953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).