N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide

C27H31FN6O5S — CID 170105456

About N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide

N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide (PubChem CID 170105456) has the molecular formula C27H31FN6O5S and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide
• PubChem CID: 170105456
• Molecular Formula: C27H31FN6O5S
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.21
• IUPAC Name: N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide
• SMILES: CC1COc2c(-c3cnc(OCCCN(C)C)c(NS(=O)(=O)C4CC4)c3)c(F)cc3ncc4c(c23)n1c(=O)n4C
• InChI: InChI=1S/C27H31FN6O5S/c1-15-14-39-25-22(18(28)11-19-23(25)24-21(13-29-19)33(4)27(35)34(15)24)16-10-20(31-40(36,37)17-6-7-17)26(30-12-16)38-9-5-8-32(2)3/h10-13,15,17,31H,5-9,14H2,1-4H3
• InChIKey: UYWUNYHZNMEDBQ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 120.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide?

The IUPAC name of N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide (CID 170105456) is N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide?

The canonical SMILES for N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide is CC1COc2c(-c3cnc(OCCCN(C)C)c(NS(=O)(=O)C4CC4)c3)c(F)cc3ncc4c(c23)n1c(=O)n4C.

What is the InChIKey of N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide?

The InChIKey is UYWUNYHZNMEDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O5S/c1-15-14-39-25-22(18(28)11-19-23(25)24-21(13-29-19)33(4)27(35)34(15)24)16-10-20(31-40(36,37)17-6-7-17)26(30-12-16)38-9-5-8-32(2)3/h10-13,15,17,31H,5-9,14H2,1-4H3.

What are the key properties of N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide?

N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide has a molecular weight of 570.65 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)propoxy]-5-(10-fluoro-2,5-dimethyl-3-oxo-7-oxa-2,4,13-triazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-9-yl)-3-pyridinyl]cyclopropanesulfonamide is sourced from PubChem (CID 170105456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).