N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide

C26H26FN7O2 — CID 176837221

IUPACN-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCCOc1cc2ncnc(-c3cn(C)nc3-c3ccc(F)cc3)c2nc1NC(=O)C12CC1CN(C)C2
InChIInChI=1S/C26H26FN7O2/c1-4-36-20-9-19-23(30-24(20)31-25(35)26-10-16(26)11-33(2)13-26)22(29-14-28-19)18-12-34(3)32-21(18)15-5-7-17(27)8-6-15/h5-9,12,14,16H,4,10-11,13H2,1-3H3,(H,30,31,35)
InChIKeyXJBIKMAKKVWSBD-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.52
Rot. Bonds6

About N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide

N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 176837221) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound NameN-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID176837221
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC NameN-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCCOc1cc2ncnc(-c3cn(C)nc3-c3ccc(F)cc3)c2nc1NC(=O)C12CC1CN(C)C2
InChIInChI=1S/C26H26FN7O2/c1-4-36-20-9-19-23(30-24(20)31-25(35)26-10-16(26)11-33(2)13-26)22(29-14-28-19)18-12-34(3)32-21(18)15-5-7-17(27)8-6-15/h5-9,12,14,16H,4,10-11,13H2,1-3H3,(H,30,31,35)
InChIKeyXJBIKMAKKVWSBD-UHFFFAOYSA-N
XLogP3.52
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 176837221) is N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide is CCOc1cc2ncnc(-c3cn(C)nc3-c3ccc(F)cc3)c2nc1NC(=O)C12CC1CN(C)C2.
What is the InChIKey of N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is XJBIKMAKKVWSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-4-36-20-9-19-23(30-24(20)31-25(35)26-10-16(26)11-33(2)13-26)22(29-14-28-19)18-12-34(3)32-21(18)15-5-7-17(27)8-6-15/h5-9,12,14,16H,4,10-11,13H2,1-3H3,(H,30,31,35).
What are the key properties of N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-ethoxy-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrido[3,2-d]pyrimidin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 176837221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).