10-[(6-amino-3-fluoro-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

C18H17FN8OS — CID 142530884

IUPAC10-[(6-amino-3-fluoro-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
SMILESCn1c2c(c3sc(Cc4ccn[nH]4)nc31)C=NN(Cc1nc(N)ccc1F)C2O
InChIInChI=1S/C18H17FN8OS/c1-26-15-10(16-17(26)24-14(29-16)6-9-4-5-21-25-9)7-22-27(18(15)28)8-12-11(19)2-3-13(20)23-12/h2-5,7,18,28H,6,8H2,1H3,(H2,20,23)(H,21,25)
InChIKeyZEVRLJGESSLCDU-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.91
Rot. Bonds4

About 10-[(6-amino-3-fluoro-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-[(6-amino-3-fluoro-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 142530884) has the molecular formula C18H17FN8OS and a molecular weight of 412.45 g/mol. Its IUPAC name is 10-[(6-amino-3-fluoro-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-[(6-amino-3-fluoro-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 CID142530884
Molecular FormulaC18H17FN8OS
Molecular Weight412.45 g/mol
Exact Mass412.12
IUPAC Name10-[(6-amino-3-fluoro-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
SMILESCn1c2c(c3sc(Cc4ccn[nH]4)nc31)C=NN(Cc1nc(N)ccc1F)C2O
InChIInChI=1S/C18H17FN8OS/c1-26-15-10(16-17(26)24-14(29-16)6-9-4-5-21-25-9)7-22-27(18(15)28)8-12-11(19)2-3-13(20)23-12/h2-5,7,18,28H,6,8H2,1H3,(H2,20,23)(H,21,25)
InChIKeyZEVRLJGESSLCDU-UHFFFAOYSA-N
XLogP1.91
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 10-[(6-amino-3-fluoro-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-[(6-amino-3-fluoro-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-[(6-amino-3-fluoro-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 142530884) is 10-[(6-amino-3-fluoro-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-[(6-amino-3-fluoro-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-[(6-amino-3-fluoro-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 Cn1c2c(c3sc(Cc4ccn[nH]4)nc31)C=NN(Cc1nc(N)ccc1F)C2O.
What is the InChIKey of 10-[(6-amino-3-fluoro-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 ZEVRLJGESSLCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8OS/c1-26-15-10(16-17(26)24-14(29-16)6-9-4-5-21-25-9)7-22-27(18(15)28)8-12-11(19)2-3-13(20)23-12/h2-5,7,18,28H,6,8H2,1H3,(H2,20,23)(H,21,25).
What are the key properties of 10-[(6-amino-3-fluoro-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-[(6-amino-3-fluoro-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 412.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(6-amino-3-fluoro-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 142530884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).