3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C23H25FN6O2S — CID 137480422

IUPAC3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CCC(C5)N6)nc(F)c4C3)sc2n1
InChIInChI=1S/C23H25FN6O2S/c1-11-2-5-15-19(25)20(33-23(15)26-11)22(31)28-14-6-16-17(32-10-14)7-18(29-21(16)24)30-8-12-3-4-13(9-30)27-12/h2,5,7,12-14,27H,3-4,6,8-10,25H2,1H3,(H,28,31)/t12?,13?,14-/m1/s1
InChIKeyWLRIWPIUQNMPGJ-JXQTWKCFSA-N
MW468.56 g/mol
LogP2.40
Rot. Bonds3

About 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 137480422) has the molecular formula C23H25FN6O2S and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID137480422
Molecular FormulaC23H25FN6O2S
Molecular Weight468.56 g/mol
Exact Mass468.17
IUPAC Name3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CCC(C5)N6)nc(F)c4C3)sc2n1
InChIInChI=1S/C23H25FN6O2S/c1-11-2-5-15-19(25)20(33-23(15)26-11)22(31)28-14-6-16-17(32-10-14)7-18(29-21(16)24)30-8-12-3-4-13(9-30)27-12/h2,5,7,12-14,27H,3-4,6,8-10,25H2,1H3,(H,28,31)/t12?,13?,14-/m1/s1
InChIKeyWLRIWPIUQNMPGJ-JXQTWKCFSA-N
XLogP2.40
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 137480422) is 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CCC(C5)N6)nc(F)c4C3)sc2n1.
What is the InChIKey of 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is WLRIWPIUQNMPGJ-JXQTWKCFSA-N. The full InChI is InChI=1S/C23H25FN6O2S/c1-11-2-5-15-19(25)20(33-23(15)26-11)22(31)28-14-6-16-17(32-10-14)7-18(29-21(16)24)30-8-12-3-4-13(9-30)27-12/h2,5,7,12-14,27H,3-4,6,8-10,25H2,1H3,(H,28,31)/t12?,13?,14-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 137480422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).