tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid

C39H37F5N6O9S — CID 156645573

IUPACtert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCCNC(=O)c3cccc(S(=O)(=O)F)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc13)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C37H36F2N6O7S.C2HF3O2/c1-37(2,3)52-36(48)45-23-11-12-24(45)20-44(19-23)33-29-18-41-31(28-17-25(46)15-21-7-4-5-10-27(21)28)30(38)32(29)42-35(43-33)51-14-13-40-34(47)22-8-6-9-26(16-22)53(39,49)50;3-2(4,5)1(6)7/h4-10,15-18,23-24,46H,11-14,19-20H2,1-3H3,(H,40,47);(H,6,7)
InChIKeySZNBVFSPXHSCJV-UHFFFAOYSA-N
MW860.81 g/mol
LogP6.38
Rot. Bonds8

About tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 156645573) has the molecular formula C39H37F5N6O9S and a molecular weight of 860.81 g/mol. Its IUPAC name is tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID156645573
Molecular FormulaC39H37F5N6O9S
Molecular Weight860.81 g/mol
Exact Mass860.23
IUPAC Nametert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCCNC(=O)c3cccc(S(=O)(=O)F)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc13)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C37H36F2N6O7S.C2HF3O2/c1-37(2,3)52-36(48)45-23-11-12-24(45)20-44(19-23)33-29-18-41-31(28-17-25(46)15-21-7-4-5-10-27(21)28)30(38)32(29)42-35(43-33)51-14-13-40-34(47)22-8-6-9-26(16-22)53(39,49)50;3-2(4,5)1(6)7/h4-10,15-18,23-24,46H,11-14,19-20H2,1-3H3,(H,40,47);(H,6,7)
InChIKeySZNBVFSPXHSCJV-UHFFFAOYSA-N
XLogP6.38
TPSA201.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.81
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid (CID 156645573) is tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCCNC(=O)c3cccc(S(=O)(=O)F)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc13)C2.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is SZNBVFSPXHSCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N6O7S.C2HF3O2/c1-37(2,3)52-36(48)45-23-11-12-24(45)20-44(19-23)33-29-18-41-31(28-17-25(46)15-21-7-4-5-10-27(21)28)30(38)32(29)42-35(43-33)51-14-13-40-34(47)22-8-6-9-26(16-22)53(39,49)50;3-2(4,5)1(6)7/h4-10,15-18,23-24,46H,11-14,19-20H2,1-3H3,(H,40,47);(H,6,7).
What are the key properties of tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 860.81 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-fluoro-2-[2-[(3-fluorosulfonylbenzoyl)amino]ethoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156645573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).