[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone

C22H23F2N7O2S — CID 59311388

IUPAC[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(C(=O)N2CCC(F)(F)C2)=C3)c1C
InChIInChI=1S/C22H23F2N7O2S/c1-11-7-26-15(12(2)17(11)33-3)8-31-18-16-14(29-31)6-13(9-34-19(16)28-21(25)27-18)20(32)30-5-4-22(23,24)10-30/h6-7H,4-5,8-10H2,1-3H3,(H2,25,27,28)
InChIKeyJNWBLCZEEGPMQC-UHFFFAOYSA-N
MW487.54 g/mol
LogP2.83
Rot. Bonds4

About [6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone

[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 59311388) has the molecular formula C22H23F2N7O2S and a molecular weight of 487.54 g/mol. Its IUPAC name is [6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID59311388
Molecular FormulaC22H23F2N7O2S
Molecular Weight487.54 g/mol
Exact Mass487.16
IUPAC Name[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(C(=O)N2CCC(F)(F)C2)=C3)c1C
InChIInChI=1S/C22H23F2N7O2S/c1-11-7-26-15(12(2)17(11)33-3)8-31-18-16-14(29-31)6-13(9-34-19(16)28-21(25)27-18)20(32)30-5-4-22(23,24)10-30/h6-7H,4-5,8-10H2,1-3H3,(H2,25,27,28)
InChIKeyJNWBLCZEEGPMQC-UHFFFAOYSA-N
XLogP2.83
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The IUPAC name of [6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (CID 59311388) is [6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is COc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(C(=O)N2CCC(F)(F)C2)=C3)c1C.
What is the InChIKey of [6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is JNWBLCZEEGPMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2S/c1-11-7-26-15(12(2)17(11)33-3)8-31-18-16-14(29-31)6-13(9-34-19(16)28-21(25)27-18)20(32)30-5-4-22(23,24)10-30/h6-7H,4-5,8-10H2,1-3H3,(H2,25,27,28).
What are the key properties of [6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?
[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 487.54 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 59311388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).