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

C20H21F2N5O2 — CID 30852658

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

N-[(1S)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide (PubChem CID 30852658) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[(1S)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
• PubChem CID: 30852658
• Molecular Formula: C20H21F2N5O2
• Molecular Weight: 401.42 g/mol
• Exact Mass: 401.17
• IUPAC Name: N-[(1S)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
• SMILES: C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc(F)cc1F)CC2
• InChI: InChI=1S/C20H21F2N5O2/c1-13(23-20(28)17-3-2-10-29-17)19-25-24-18-6-7-26(8-9-27(18)19)12-14-4-5-15(21)11-16(14)22/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,28)/t13-/m0/s1
• InChIKey: YKSFYOIDXKGJIJ-ZDUSSCGKSA-N
• XLogP: 2.70
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.42
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide (CID 30852658) is N-[(1S)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide.

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

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

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

The InChIKey is YKSFYOIDXKGJIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-13(23-20(28)17-3-2-10-29-17)19-25-24-18-6-7-26(8-9-27(18)19)12-14-4-5-15(21)11-16(14)22/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,28)/t13-/m0/s1.

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

N-[(1S)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 30852658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).