5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one

C24H26F2N8O3S — CID 167139648

IUPAC5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one
SMILESCOCCn1cc(-c2cn3nc4c5ncc(C(O)NCCN6CCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C24H26F2N8O3S/c1-37-7-6-33-11-15(10-29-33)17-12-34-23(38-17)18-20(31-34)19-16(30-22(18)36)8-14(9-28-19)21(35)27-3-5-32-4-2-24(25,26)13-32/h8-12,21,27,35H,2-7,13H2,1H3,(H,30,36)
InChIKeyISRDEQNAETYFIM-UHFFFAOYSA-N
MW544.59 g/mol
LogP2.22
Rot. Bonds9

About 5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one

5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one (PubChem CID 167139648) has the molecular formula C24H26F2N8O3S and a molecular weight of 544.59 g/mol. Its IUPAC name is 5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one.

Molecular Properties

Compound Name5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one
PubChem CID167139648
Molecular FormulaC24H26F2N8O3S
Molecular Weight544.59 g/mol
Exact Mass544.18
IUPAC Name5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one
SMILESCOCCn1cc(-c2cn3nc4c5ncc(C(O)NCCN6CCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C24H26F2N8O3S/c1-37-7-6-33-11-15(10-29-33)17-12-34-23(38-17)18-20(31-34)19-16(30-22(18)36)8-14(9-28-19)21(35)27-3-5-32-4-2-24(25,26)13-32/h8-12,21,27,35H,2-7,13H2,1H3,(H,30,36)
InChIKeyISRDEQNAETYFIM-UHFFFAOYSA-N
XLogP2.22
TPSA125.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one?
The IUPAC name of 5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one (CID 167139648) is 5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one.
What is the SMILES notation for 5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one?
The canonical SMILES for 5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one is COCCn1cc(-c2cn3nc4c5ncc(C(O)NCCN6CCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1.
What is the InChIKey of 5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one?
The InChIKey is ISRDEQNAETYFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O3S/c1-37-7-6-33-11-15(10-29-33)17-12-34-23(38-17)18-20(31-34)19-16(30-22(18)36)8-14(9-28-19)21(35)27-3-5-32-4-2-24(25,26)13-32/h8-12,21,27,35H,2-7,13H2,1H3,(H,30,36).
What are the key properties of 5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one?
5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one has a molecular weight of 544.59 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-hydroxymethyl]-13-[1-(2-methoxyethyl)pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-9-one is sourced from PubChem (CID 167139648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).