N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

C22H20F2N8O2S — CID 167138676

IUPACN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
SMILESCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C22H20F2N8O2S/c1-30-9-13(8-27-30)15-10-32-21(35-15)16-18(29-32)17-14(28-20(16)34)6-12(7-26-17)19(33)25-3-5-31-4-2-22(23,24)11-31/h6-10H,2-5,11H2,1H3,(H,25,33)(H,28,34)
InChIKeySEUBSQORIUPBCZ-UHFFFAOYSA-N
MW498.52 g/mol
LogP2.26
Rot. Bonds5

About N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (PubChem CID 167138676) has the molecular formula C22H20F2N8O2S and a molecular weight of 498.52 g/mol. Its IUPAC name is N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
PubChem CID167138676
Molecular FormulaC22H20F2N8O2S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC NameN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
SMILESCn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C22H20F2N8O2S/c1-30-9-13(8-27-30)15-10-32-21(35-15)16-18(29-32)17-14(28-20(16)34)6-12(7-26-17)19(33)25-3-5-31-4-2-22(23,24)11-31/h6-10H,2-5,11H2,1H3,(H,25,33)(H,28,34)
InChIKeySEUBSQORIUPBCZ-UHFFFAOYSA-N
XLogP2.26
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide with MolForge

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Related Compounds

3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-2-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155563678
3-amino-N-[2-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-3-fluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 153311035
US12304916, Example 52
CID 155590278
US12304916, Example 48
CID 155590283
US12304916, Example 51
CID 155590324
US20240109917, Example 120
CID 164547216
US20240109917, Example 49
CID 164547266
US20240109917, Example 227
CID 164547466
US20240109917, Example 152
CID 164547630
US20240109917, Example 157
CID 164547644
US20240109917, Example 154
CID 164547655
US20240109917, Example 180
CID 164547679

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (CID 167138676) is N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The canonical SMILES for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is Cn1cc(-c2cn3nc4c5ncc(C(=O)NCCN6CCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1.
What is the InChIKey of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The InChIKey is SEUBSQORIUPBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O2S/c1-30-9-13(8-27-30)15-10-32-21(35-15)16-18(29-32)17-14(28-20(16)34)6-12(7-26-17)19(33)25-3-5-31-4-2-22(23,24)11-31/h6-10H,2-5,11H2,1H3,(H,25,33)(H,28,34).
What are the key properties of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is sourced from PubChem (CID 167138676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).