N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide

C20H23FN4O2S — CID 155502297

IUPACN-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
SMILESCCc1ncnc(N2C[C@@H]3[C@H](CNC(=O)c4cccs4)[C@H]4CC[C@]3(C2)O4)c1F
InChIInChI=1S/C20H23FN4O2S/c1-2-14-17(21)18(24-11-23-14)25-9-13-12(15-5-6-20(13,10-25)27-15)8-22-19(26)16-4-3-7-28-16/h3-4,7,11-13,15H,2,5-6,8-10H2,1H3,(H,22,26)/t12-,13+,15+,20+/m0/s1
InChIKeyTYBIPBQQTRVUDD-ZEEWZRGFSA-N
MW402.50 g/mol
LogP2.65
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide

N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide (PubChem CID 155502297) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
PubChem CID155502297
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC NameN-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
SMILESCCc1ncnc(N2C[C@@H]3[C@H](CNC(=O)c4cccs4)[C@H]4CC[C@]3(C2)O4)c1F
InChIInChI=1S/C20H23FN4O2S/c1-2-14-17(21)18(24-11-23-14)25-9-13-12(15-5-6-20(13,10-25)27-15)8-22-19(26)16-4-3-7-28-16/h3-4,7,11-13,15H,2,5-6,8-10H2,1H3,(H,22,26)/t12-,13+,15+,20+/m0/s1
InChIKeyTYBIPBQQTRVUDD-ZEEWZRGFSA-N
XLogP2.65
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide (CID 155502297) is N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide is CCc1ncnc(N2C[C@@H]3[C@H](CNC(=O)c4cccs4)[C@H]4CC[C@]3(C2)O4)c1F.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
The InChIKey is TYBIPBQQTRVUDD-ZEEWZRGFSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-2-14-17(21)18(24-11-23-14)25-9-13-12(15-5-6-20(13,10-25)27-15)8-22-19(26)16-4-3-7-28-16/h3-4,7,11-13,15H,2,5-6,8-10H2,1H3,(H,22,26)/t12-,13+,15+,20+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 155502297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).