5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide

C25H32F3N7O5 — CID 137490645

About 5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide

5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide (PubChem CID 137490645) has the molecular formula C25H32F3N7O5 and a molecular weight of 567.57 g/mol. Its IUPAC name is 5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide
• PubChem CID: 137490645
• Molecular Formula: C25H32F3N7O5
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.24
• IUPAC Name: 5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide
• SMILES: CCN1CCCN(C(=O)Nc2cnc(OC[C@H]3COC(C)(C)O3)cn2)c2nc(C(=O)N[C@H](C)C(F)(F)F)ccc21
• InChI: InChI=1S/C25H32F3N7O5/c1-5-34-9-6-10-35(21-18(34)8-7-17(32-21)22(36)31-15(2)25(26,27)28)23(37)33-19-11-30-20(12-29-19)38-13-16-14-39-24(3,4)40-16/h7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3,(H,31,36)(H,29,33,37)/t15-,16+/m1/s1
• InChIKey: VSRYPMKXUOSDNX-CVEARBPZSA-N
• XLogP: 3.35
• TPSA: 131.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide?

The IUPAC name of 5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide (CID 137490645) is 5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide.

What is the SMILES notation for 5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide?

The canonical SMILES for 5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide is CCN1CCCN(C(=O)Nc2cnc(OC[C@H]3COC(C)(C)O3)cn2)c2nc(C(=O)N[C@H](C)C(F)(F)F)ccc21.

What is the InChIKey of 5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide?

The InChIKey is VSRYPMKXUOSDNX-CVEARBPZSA-N. The full InChI is InChI=1S/C25H32F3N7O5/c1-5-34-9-6-10-35(21-18(34)8-7-17(32-21)22(36)31-15(2)25(26,27)28)23(37)33-19-11-30-20(12-29-19)38-13-16-14-39-24(3,4)40-16/h7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3,(H,31,36)(H,29,33,37)/t15-,16+/m1/s1.

What are the key properties of 5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide?

5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide has a molecular weight of 567.57 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-1-ethyl-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide is sourced from PubChem (CID 137490645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).