N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide

C23H23F2N5O2 — CID 168959263

About N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide

N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 168959263) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 168959263
• Molecular Formula: C23H23F2N5O2
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.18
• IUPAC Name: N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: Cn1ccc2cc(C(=O)N[C@H]3COc4cc(N5CC6CC(C5)N6)c(F)c(F)c4C3)cnc21
• InChI: InChI=1S/C23H23F2N5O2/c1-29-3-2-12-4-13(8-26-22(12)29)23(31)28-16-6-17-19(32-11-16)7-18(21(25)20(17)24)30-9-14-5-15(10-30)27-14/h2-4,7-8,14-16,27H,5-6,9-11H2,1H3,(H,28,31)/t14?,15?,16-/m1/s1
• InChIKey: SIDHMADQFQKDIS-UYSNPLJNSA-N
• XLogP: 2.14
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide (CID 168959263) is N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide is Cn1ccc2cc(C(=O)N[C@H]3COc4cc(N5CC6CC(C5)N6)c(F)c(F)c4C3)cnc21.

What is the InChIKey of N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is SIDHMADQFQKDIS-UYSNPLJNSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-29-3-2-12-4-13(8-26-22(12)29)23(31)28-16-6-17-19(32-11-16)7-18(21(25)20(17)24)30-9-14-5-15(10-30)27-14/h2-4,7-8,14-16,27H,5-6,9-11H2,1H3,(H,28,31)/t14?,15?,16-/m1/s1.

What are the key properties of N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide?

N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 168959263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).