6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-2-yl)-3,4-dihydropyridin-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

C34H35F2N5O2 — CID 123734234

IUPAC6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-2-yl)-3,4-dihydropyridin-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(C2=NC=C(c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CC(COC(F)F)CN7)nc65)cc3-4)CC2)N1
InChIInChI=1S/C34H35F2N5O2/c1-18-2-7-28(39-18)27-8-5-22(15-38-27)20-3-6-24-23(11-20)17-42-31-13-25-21(12-26(24)31)4-9-29-32(25)41-33(40-29)30-10-19(14-37-30)16-43-34(35)36/h3-4,6,9,11-13,15,18-19,28,30,34,37,39H,2,5,7-8,10,14,16-17H2,1H3,(H,40,41)
InChIKeyJAAMOKRIFBBWEI-UHFFFAOYSA-N
MW583.68 g/mol
LogP6.88
Rot. Bonds6

About 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-2-yl)-3,4-dihydropyridin-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)-3,4-dihydropyridin-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 123734234) has the molecular formula C34H35F2N5O2 and a molecular weight of 583.68 g/mol. Its IUPAC name is 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-2-yl)-3,4-dihydropyridin-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)-3,4-dihydropyridin-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 CID123734234
Molecular FormulaC34H35F2N5O2
Molecular Weight583.68 g/mol
Exact Mass583.28
IUPAC Name6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-2-yl)-3,4-dihydropyridin-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(C2=NC=C(c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CC(COC(F)F)CN7)nc65)cc3-4)CC2)N1
InChIInChI=1S/C34H35F2N5O2/c1-18-2-7-28(39-18)27-8-5-22(15-38-27)20-3-6-24-23(11-20)17-42-31-13-25-21(12-26(24)31)4-9-29-32(25)41-33(40-29)30-10-19(14-37-30)16-43-34(35)36/h3-4,6,9,11-13,15,18-19,28,30,34,37,39H,2,5,7-8,10,14,16-17H2,1H3,(H,40,41)
InChIKeyJAAMOKRIFBBWEI-UHFFFAOYSA-N
XLogP6.88
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-2-yl)-3,4-dihydropyridin-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
CID 67683363
2-(9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluorobutoxy)-1H-phenanthro[9,10-d]imidazol-2-yl)isophthalonitrile
CID 16730353
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
Desmethyl Methoxymethyl (2S)-Desphenyl Isopropyl Velpatasvir
CID 67683162

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-2-yl)-3,4-dihydropyridin-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)-3,4-dihydropyridin-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 123734234) is 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-2-yl)-3,4-dihydropyridin-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)-3,4-dihydropyridin-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)-3,4-dihydropyridin-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(C2=NC=C(c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CC(COC(F)F)CN7)nc65)cc3-4)CC2)N1.
What is the InChIKey of 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-2-yl)-3,4-dihydropyridin-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 JAAMOKRIFBBWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N5O2/c1-18-2-7-28(39-18)27-8-5-22(15-38-27)20-3-6-24-23(11-20)17-42-31-13-25-21(12-26(24)31)4-9-29-32(25)41-33(40-29)30-10-19(14-37-30)16-43-34(35)36/h3-4,6,9,11-13,15,18-19,28,30,34,37,39H,2,5,7-8,10,14,16-17H2,1H3,(H,40,41).
What are the key properties of 6-[4-(difluoromethoxymethyl)pyrrolidin-2-yl]-17-[2-(5-methylpyrrolidin-2-yl)-3,4-dihydropyridin-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)-3,4-dihydropyridin-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 583.68 g/mol, XLogP of 6.88, 6 rotatable bonds, 3 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)-3,4-dihydropyridin-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 123734234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).