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

C23H27F2N5O2 — CID 29149660

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

N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide (PubChem CID 29149660) has the molecular formula C23H27F2N5O2 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide
• PubChem CID: 29149660
• Molecular Formula: C23H27F2N5O2
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.21
• IUPAC Name: N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide
• SMILES: CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc(F)cc1F)CC2
• InChI: InChI=1S/C23H27F2N5O2/c1-15(2)12-19(26-23(31)20-4-3-11-32-20)22-28-27-21-7-8-29(9-10-30(21)22)14-16-5-6-17(24)13-18(16)25/h3-6,11,13,15,19H,7-10,12,14H2,1-2H3,(H,26,31)/t19-/m1/s1
• InChIKey: KGTPHYMIAPHWCQ-LJQANCHMSA-N
• XLogP: 3.72
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide (CID 29149660) is N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide is CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc(F)cc1F)CC2.

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

The InChIKey is KGTPHYMIAPHWCQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27F2N5O2/c1-15(2)12-19(26-23(31)20-4-3-11-32-20)22-28-27-21-7-8-29(9-10-30(21)22)14-16-5-6-17(24)13-18(16)25/h3-6,11,13,15,19H,7-10,12,14H2,1-2H3,(H,26,31)/t19-/m1/s1.

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

N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide is sourced from PubChem (CID 29149660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).