10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol

C19H19FN8OS — CID 167158131

IUPAC10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol
SMILESCNc1ccc(F)c(CN2N=Cc3c(n(C)c4nc(Cc5ccn[nH]5)sc34)C2O)n1
InChIInChI=1S/C19H19FN8OS/c1-21-14-4-3-12(20)13(24-14)9-28-19(29)16-11(8-23-28)17-18(27(16)2)25-15(30-17)7-10-5-6-22-26-10/h3-6,8,19,29H,7,9H2,1-2H3,(H,21,24)(H,22,26)
InChIKeyPWCULCFJHYXZLV-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.37
Rot. Bonds5

About 10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol

10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol (PubChem CID 167158131) has the molecular formula C19H19FN8OS and a molecular weight of 426.48 g/mol. Its IUPAC name is 10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol.

Molecular Properties

Compound Name10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol
PubChem CID167158131
Molecular FormulaC19H19FN8OS
Molecular Weight426.48 g/mol
Exact Mass426.14
IUPAC Name10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol
SMILESCNc1ccc(F)c(CN2N=Cc3c(n(C)c4nc(Cc5ccn[nH]5)sc34)C2O)n1
InChIInChI=1S/C19H19FN8OS/c1-21-14-4-3-12(20)13(24-14)9-28-19(29)16-11(8-23-28)17-18(27(16)2)25-15(30-17)7-10-5-6-22-26-10/h3-6,8,19,29H,7,9H2,1-2H3,(H,21,24)(H,22,26)
InChIKeyPWCULCFJHYXZLV-UHFFFAOYSA-N
XLogP2.37
TPSA107.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol?
The IUPAC name of 10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol (CID 167158131) is 10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol.
What is the SMILES notation for 10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol?
The canonical SMILES for 10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol is CNc1ccc(F)c(CN2N=Cc3c(n(C)c4nc(Cc5ccn[nH]5)sc34)C2O)n1.
What is the InChIKey of 10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol?
The InChIKey is PWCULCFJHYXZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN8OS/c1-21-14-4-3-12(20)13(24-14)9-28-19(29)16-11(8-23-28)17-18(27(16)2)25-15(30-17)7-10-5-6-22-26-10/h3-6,8,19,29H,7,9H2,1-2H3,(H,21,24)(H,22,26).
What are the key properties of 10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol?
10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol has a molecular weight of 426.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[3-fluoro-6-(methylamino)-2-pyridinyl]methyl]-7-methyl-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol is sourced from PubChem (CID 167158131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).