6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene

C33H34F2N6O3 — CID 156624447

About 6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene

6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene (PubChem CID 156624447) has the molecular formula C33H34F2N6O3 and a molecular weight of 600.67 g/mol. Its IUPAC name is 6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
• PubChem CID: 156624447
• Molecular Formula: C33H34F2N6O3
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.27
• IUPAC Name: 6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
• SMILES: COC[C@@H]1CN[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7C[C@H](COC(F)F)CN7)nc65)cc3-4)[nH]2)C1
• InChI: InChI=1S/C33H34F2N6O3/c1-42-14-17-6-26(36-11-17)31-38-13-28(40-31)20-2-4-22-21(8-20)16-43-29-10-23-19(9-24(22)29)3-5-25-30(23)41-32(39-25)27-7-18(12-37-27)15-44-33(34)35/h2-5,8-10,13,17-18,26-27,33,36-37H,6-7,11-12,14-16H2,1H3,(H,38,40)(H,39,41)/t17-,18-,26-,27-/m0/s1
• InChIKey: XWERQNFGOHVHTB-CHABCMITSA-N
• XLogP: 5.85
• TPSA: 109.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?

The IUPAC name of 6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene (CID 156624447) is 6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene.

What is the SMILES notation for 6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?

The canonical SMILES for 6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene is COC[C@@H]1CN[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7C[C@H](COC(F)F)CN7)nc65)cc3-4)[nH]2)C1.

What is the InChIKey of 6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?

The InChIKey is XWERQNFGOHVHTB-CHABCMITSA-N. The full InChI is InChI=1S/C33H34F2N6O3/c1-42-14-17-6-26(36-11-17)31-38-13-28(40-31)20-2-4-22-21(8-20)16-43-29-10-23-19(9-24(22)29)3-5-25-30(23)41-32(39-25)27-7-18(12-37-27)15-44-33(34)35/h2-5,8-10,13,17-18,26-27,33,36-37H,6-7,11-12,14-16H2,1H3,(H,38,40)(H,39,41)/t17-,18-,26-,27-/m0/s1.

What are the key properties of 6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene?

6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene has a molecular weight of 600.67 g/mol, XLogP of 5.85, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-[(2S,4S)-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene is sourced from PubChem (CID 156624447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).