17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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

C32H32F2N6O2 — CID 123370949

IUPAC17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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
SMILESCC1CCC(c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc(C6CC(COC(F)F)CN6)[nH]4)ccc3-5)[nH]2)N1
InChIInChI=1S/C32H32F2N6O2/c1-16-2-6-25(37-16)31-38-24-7-4-18-10-23-21-5-3-19(9-20(21)15-41-28(23)11-22(18)29(24)40-31)27-13-36-30(39-27)26-8-17(12-35-26)14-42-32(33)34/h3-5,7,9-11,13,16-17,25-26,32,35,37H,2,6,8,12,14-15H2,1H3,(H,36,39)(H,38,40)
InChIKeyLUDFZIJIKADEFC-UHFFFAOYSA-N
MW570.64 g/mol
LogP6.37
Rot. Bonds6

About 17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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

17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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 123370949) has the molecular formula C32H32F2N6O2 and a molecular weight of 570.64 g/mol. Its IUPAC name is 17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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 Name17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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 CID123370949
Molecular FormulaC32H32F2N6O2
Molecular Weight570.64 g/mol
Exact Mass570.26
IUPAC Name17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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
SMILESCC1CCC(c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc(C6CC(COC(F)F)CN6)[nH]4)ccc3-5)[nH]2)N1
InChIInChI=1S/C32H32F2N6O2/c1-16-2-6-25(37-16)31-38-24-7-4-18-10-23-21-5-3-19(9-20(21)15-41-28(23)11-22(18)29(24)40-31)27-13-36-30(39-27)26-8-17(12-35-26)14-42-32(33)34/h3-5,7,9-11,13,16-17,25-26,32,35,37H,2,6,8,12,14-15H2,1H3,(H,36,39)(H,38,40)
InChIKeyLUDFZIJIKADEFC-UHFFFAOYSA-N
XLogP6.37
TPSA99.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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 with MolForge

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Related Compounds

Velpatasvir
CID 67683363
Elbasvir
CID 71661251
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57330524
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67681739
methyl {(2S)-1-[(2S,4S)-2-(5-{2-[(2S,4S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methyl butanoyl}-4-methoxymethylpyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 67681964
methyl {(2S)-1-[(2S)-2-(5-{2-[(2S,4S)-4-ethoxy-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 67682290
methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682380
methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682413
methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682530
methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-nonaen-6-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682754
methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-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-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682800
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-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-nonaen-17-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682880

Frequently Asked Questions

What is the IUPAC name of 17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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 17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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 123370949) is 17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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 17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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 17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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 CC1CCC(c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc(C6CC(COC(F)F)CN6)[nH]4)ccc3-5)[nH]2)N1.
What is the InChIKey of 17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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 LUDFZIJIKADEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O2/c1-16-2-6-25(37-16)31-38-24-7-4-18-10-23-21-5-3-19(9-20(21)15-41-28(23)11-22(18)29(24)40-31)27-13-36-30(39-27)26-8-17(12-35-26)14-42-32(33)34/h3-5,7,9-11,13,16-17,25-26,32,35,37H,2,6,8,12,14-15H2,1H3,(H,36,39)(H,38,40).
What are the key properties of 17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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?
17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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 570.64 g/mol, XLogP of 6.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-methylpyrrolidin-2-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 123370949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).