tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H33FN6O4S — CID 137480566

IUPACtert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(F)c4C3)sc2n1
InChIInChI=1S/C28H33FN6O4S/c1-14-5-8-18-22(30)23(40-26(18)31-14)25(36)32-15-9-19-20(38-13-15)10-21(33-24(19)29)34-11-16-6-7-17(12-34)35(16)27(37)39-28(2,3)4/h5,8,10,15-17H,6-7,9,11-13,30H2,1-4H3,(H,32,36)/t15-,16?,17?/m1/s1
InChIKeyPOSUTJXXCRQYPF-KLAILNCOSA-N
MW568.68 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 137480566) has the molecular formula C28H33FN6O4S and a molecular weight of 568.68 g/mol. Its IUPAC name is tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID137480566
Molecular FormulaC28H33FN6O4S
Molecular Weight568.68 g/mol
Exact Mass568.23
IUPAC Nametert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(F)c4C3)sc2n1
InChIInChI=1S/C28H33FN6O4S/c1-14-5-8-18-22(30)23(40-26(18)31-14)25(36)32-15-9-19-20(38-13-15)10-21(33-24(19)29)34-11-16-6-7-17(12-34)35(16)27(37)39-28(2,3)4/h5,8,10,15-17H,6-7,9,11-13,30H2,1-4H3,(H,32,36)/t15-,16?,17?/m1/s1
InChIKeyPOSUTJXXCRQYPF-KLAILNCOSA-N
XLogP4.04
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 137480566) is tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(F)c4C3)sc2n1.
What is the InChIKey of tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is POSUTJXXCRQYPF-KLAILNCOSA-N. The full InChI is InChI=1S/C28H33FN6O4S/c1-14-5-8-18-22(30)23(40-26(18)31-14)25(36)32-15-9-19-20(38-13-15)10-21(33-24(19)29)34-11-16-6-7-17(12-34)35(16)27(37)39-28(2,3)4/h5,8,10,15-17H,6-7,9,11-13,30H2,1-4H3,(H,32,36)/t15-,16?,17?/m1/s1.
What are the key properties of tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 568.68 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 137480566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).