[4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane

C40H46F5I2N8OPS2 — CID 178018596

IUPAC[4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane
SMILESCC.COc1nc(N2CC3CCC(C2)N3)c2c(n1)sc1c(-c3c(C(F)(F)F)c(C)cc4c3cnn4PI)nccc12.FC1(F)CC1CN1CCC(CCC#CSI)CC1
InChIInChI=1S/C25H22F3IN7OPS.C13H18F2INS.C2H6/c1-11-7-16-15(8-31-36(16)38-29)17(19(11)25(26,27)28)20-21-14(5-6-30-20)18-22(33-24(37-2)34-23(18)39-21)35-9-12-3-4-13(10-35)32-12;14-13(15)9-12(13)10-17-6-4-11(5-7-17)3-1-2-8-18-16;1-2/h5-8,12-13,32,38H,3-4,9-10H2,1-2H3;11-12H,1,3-7,9-10H2;1-2H3
InChIKeyAKNOHQSTEAYGEV-UHFFFAOYSA-N
MW1098.77 g/mol
LogP11.53
Rot. Bonds8

About [4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane

[4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane (PubChem CID 178018596) has the molecular formula C40H46F5I2N8OPS2 and a molecular weight of 1098.77 g/mol. Its IUPAC name is [4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane.

Molecular Properties

Compound Name[4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane
PubChem CID178018596
Molecular FormulaC40H46F5I2N8OPS2
Molecular Weight1098.77 g/mol
Exact Mass1098.10
IUPAC Name[4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane
SMILESCC.COc1nc(N2CC3CCC(C2)N3)c2c(n1)sc1c(-c3c(C(F)(F)F)c(C)cc4c3cnn4PI)nccc12.FC1(F)CC1CN1CCC(CCC#CSI)CC1
InChIInChI=1S/C25H22F3IN7OPS.C13H18F2INS.C2H6/c1-11-7-16-15(8-31-36(16)38-29)17(19(11)25(26,27)28)20-21-14(5-6-30-20)18-22(33-24(37-2)34-23(18)39-21)35-9-12-3-4-13(10-35)32-12;14-13(15)9-12(13)10-17-6-4-11(5-7-17)3-1-2-8-18-16;1-2/h5-8,12-13,32,38H,3-4,9-10H2,1-2H3;11-12H,1,3-7,9-10H2;1-2H3
InChIKeyAKNOHQSTEAYGEV-UHFFFAOYSA-N
XLogP11.53
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.77
LogP ≤ 511.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane with MolForge

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Related Compounds

4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane
CID 178018572
2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile
CID 172588251
tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178018622
tert-butyl 3-[5-[[(1R)-1-[(4-but-3-ynylpiperidin-1-yl)methyl]-2,2-difluorocyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178018899
3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one
CID 172588001
tert-butyl (1R,5S)-3-[5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172588187
10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172588177
(6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol
CID 171568130
3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 172587955
3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(8-ethynylnaphthalen-1-yl)-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 172588273
2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 172588152
N-[(Z)-[1-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-8-ethynyl-7-fluoronaphthalen-2-yl]methylideneamino]methanamine;2-fluorospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,1'-cyclopropane]
CID 172587984

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane?
The IUPAC name of [4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane (CID 178018596) is [4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane.
What is the SMILES notation for [4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane?
The canonical SMILES for [4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane is CC.COc1nc(N2CC3CCC(C2)N3)c2c(n1)sc1c(-c3c(C(F)(F)F)c(C)cc4c3cnn4PI)nccc12.FC1(F)CC1CN1CCC(CCC#CSI)CC1.
What is the InChIKey of [4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane?
The InChIKey is AKNOHQSTEAYGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3IN7OPS.C13H18F2INS.C2H6/c1-11-7-16-15(8-31-36(16)38-29)17(19(11)25(26,27)28)20-21-14(5-6-30-20)18-22(33-24(37-2)34-23(18)39-21)35-9-12-3-4-13(10-35)32-12;14-13(15)9-12(13)10-17-6-4-11(5-7-17)3-1-2-8-18-16;1-2/h5-8,12-13,32,38H,3-4,9-10H2,1-2H3;11-12H,1,3-7,9-10H2;1-2H3.
What are the key properties of [4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane?
[4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane has a molecular weight of 1098.77 g/mol, XLogP of 11.53, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-6-methyl-5-(trifluoromethyl)indazol-1-yl]-iodophosphane;4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane is sourced from PubChem (CID 178018596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).