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

C32H32F2N6O2 — CID 123309551

IUPAC6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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
SMILESCC1CCC(c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CC(COC(F)F)CN7)nc65)cc3-4)[nH]2)N1
InChIInChI=1S/C32H32F2N6O2/c1-16-2-6-25(37-16)30-36-13-27(39-30)19-3-5-21-20(9-19)15-41-28-11-22-18(10-23(21)28)4-7-24-29(22)40-31(38-24)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)
InChIKeyUESXDSIFUPFFPI-UHFFFAOYSA-N
MW570.64 g/mol
LogP6.37
Rot. Bonds6

About 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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 123309551) has the molecular formula C32H32F2N6O2 and a molecular weight of 570.64 g/mol. Its IUPAC name is 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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 Name6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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 CID123309551
Molecular FormulaC32H32F2N6O2
Molecular Weight570.64 g/mol
Exact Mass570.26
IUPAC Name6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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
SMILESCC1CCC(c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CC(COC(F)F)CN7)nc65)cc3-4)[nH]2)N1
InChIInChI=1S/C32H32F2N6O2/c1-16-2-6-25(37-16)30-36-13-27(39-30)19-3-5-21-20(9-19)15-41-28-11-22-18(10-23(21)28)4-7-24-29(22)40-31(38-24)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)
InChIKeyUESXDSIFUPFFPI-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 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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 with MolForge

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Related Compounds

Velpatasvir
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Elbasvir
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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
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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 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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 123309551) is 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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 CC1CCC(c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CC(COC(F)F)CN7)nc65)cc3-4)[nH]2)N1.
What is the InChIKey of 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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 UESXDSIFUPFFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O2/c1-16-2-6-25(37-16)30-36-13-27(39-30)19-3-5-21-20(9-19)15-41-28-11-22-18(10-23(21)28)4-7-24-29(22)40-31(38-24)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 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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 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 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-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 123309551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).