tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C28H32FN9O2 — CID 58300130

IUPACtert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(Nc4ncc5c6ccnc(F)c6n(C6CCCC6)c5n4)nn3)C[C@@H]12
InChIInChI=1S/C28H32FN9O2/c1-28(2,3)40-27(39)33-22-18-13-37(14-19(18)22)21-9-8-20(35-36-21)32-26-31-12-17-16-10-11-30-24(29)23(16)38(25(17)34-26)15-6-4-5-7-15/h8-12,15,18-19,22H,4-7,13-14H2,1-3H3,(H,33,39)(H,31,32,34,35)/t18-,19+,22?
InChIKeyPIETWDSBVWAEDM-QIDMFYOTSA-N
MW545.62 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 58300130) has the molecular formula C28H32FN9O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
PubChem CID58300130
Molecular FormulaC28H32FN9O2
Molecular Weight545.62 g/mol
Exact Mass545.27
IUPAC Nametert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(Nc4ncc5c6ccnc(F)c6n(C6CCCC6)c5n4)nn3)C[C@@H]12
InChIInChI=1S/C28H32FN9O2/c1-28(2,3)40-27(39)33-22-18-13-37(14-19(18)22)21-9-8-20(35-36-21)32-26-31-12-17-16-10-11-30-24(29)23(16)38(25(17)34-26)15-6-4-5-7-15/h8-12,15,18-19,22H,4-7,13-14H2,1-3H3,(H,33,39)(H,31,32,34,35)/t18-,19+,22?
InChIKeyPIETWDSBVWAEDM-QIDMFYOTSA-N
XLogP4.73
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 58300130) is tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is CC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(Nc4ncc5c6ccnc(F)c6n(C6CCCC6)c5n4)nn3)C[C@@H]12.
What is the InChIKey of tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The InChIKey is PIETWDSBVWAEDM-QIDMFYOTSA-N. The full InChI is InChI=1S/C28H32FN9O2/c1-28(2,3)40-27(39)33-22-18-13-37(14-19(18)22)21-9-8-20(35-36-21)32-26-31-12-17-16-10-11-30-24(29)23(16)38(25(17)34-26)15-6-4-5-7-15/h8-12,15,18-19,22H,4-7,13-14H2,1-3H3,(H,33,39)(H,31,32,34,35)/t18-,19+,22?.
What are the key properties of tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 545.62 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 58300130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).