3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide

C23H24FN5O2S — CID 151701733

IUPAC3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)N[C@H]2COc3cc(N4CC5CCC(C4)N5)ccc3C2)sc2ncc(F)cc12
InChIInChI=1S/C23H24FN5O2S/c24-13-6-18-20(25)21(32-23(18)26-8-13)22(30)28-16-5-12-1-4-17(7-19(12)31-11-16)29-9-14-2-3-15(10-29)27-14/h1,4,6-8,14-16,27H,2-3,5,9-11,25H2,(H,28,30)/t14?,15?,16-/m1/s1
InChIKeyRESXPIQSHVEWHU-UYSNPLJNSA-N
MW453.54 g/mol
LogP2.69
Rot. Bonds3

About 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide (PubChem CID 151701733) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide
PubChem CID151701733
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)N[C@H]2COc3cc(N4CC5CCC(C4)N5)ccc3C2)sc2ncc(F)cc12
InChIInChI=1S/C23H24FN5O2S/c24-13-6-18-20(25)21(32-23(18)26-8-13)22(30)28-16-5-12-1-4-17(7-19(12)31-11-16)29-9-14-2-3-15(10-29)27-14/h1,4,6-8,14-16,27H,2-3,5,9-11,25H2,(H,28,30)/t14?,15?,16-/m1/s1
InChIKeyRESXPIQSHVEWHU-UYSNPLJNSA-N
XLogP2.69
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[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)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide (CID 151701733) is 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[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)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide is Nc1c(C(=O)N[C@H]2COc3cc(N4CC5CCC(C4)N5)ccc3C2)sc2ncc(F)cc12.
What is the InChIKey of 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is RESXPIQSHVEWHU-UYSNPLJNSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c24-13-6-18-20(25)21(32-23(18)26-8-13)22(30)28-16-5-12-1-4-17(7-19(12)31-11-16)29-9-14-2-3-15(10-29)27-14/h1,4,6-8,14-16,27H,2-3,5,9-11,25H2,(H,28,30)/t14?,15?,16-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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)-3,4-dihydro-2H-chromen-3-yl]-5-fluorothieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 151701733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).