N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide

C22H25F2N5O2 — CID 42359186

About N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide

N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide (PubChem CID 42359186) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide
• PubChem CID: 42359186
• Molecular Formula: C22H25F2N5O2
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.20
• IUPAC Name: N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide
• SMILES: CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1ccc(F)c(F)c1)CC2
• InChI: InChI=1S/C22H25F2N5O2/c1-14(2)20(25-22(30)16-6-10-31-13-16)21-27-26-19-5-7-28(8-9-29(19)21)12-15-3-4-17(23)18(24)11-15/h3-4,6,10-11,13-14,20H,5,7-9,12H2,1-2H3,(H,25,30)/t20-/m1/s1
• InChIKey: DPPCKZDMLOPGIT-HXUWFJFHSA-N
• XLogP: 3.33
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide?

The IUPAC name of N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide (CID 42359186) is N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide is CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1ccc(F)c(F)c1)CC2.

What is the InChIKey of N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide?

The InChIKey is DPPCKZDMLOPGIT-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-14(2)20(25-22(30)16-6-10-31-13-16)21-27-26-19-5-7-28(8-9-29(19)21)12-15-3-4-17(23)18(24)11-15/h3-4,6,10-11,13-14,20H,5,7-9,12H2,1-2H3,(H,25,30)/t20-/m1/s1.

What are the key properties of N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide?

N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide is sourced from PubChem (CID 42359186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).