(1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

C22H17FN6O — CID 169177133

IUPAC(1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2C[C@@H]3C#C[C@@H]3N2c2cnccn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C22H17FN6O/c1-13-2-4-16(9-17(13)21-26-10-15(23)11-27-21)28-22(30)19-8-14-3-5-18(14)29(19)20-12-24-6-7-25-20/h2,4,6-7,9-12,14,18-19H,8H2,1H3,(H,28,30)/t14-,18-,19-/m0/s1
InChIKeyGTAIIUFQYMEWQG-JVPBZIDWSA-N
MW400.42 g/mol
LogP2.60
Rot. Bonds4

About (1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

(1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (PubChem CID 169177133) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is (1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
PubChem CID169177133
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name(1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2C[C@@H]3C#C[C@@H]3N2c2cnccn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C22H17FN6O/c1-13-2-4-16(9-17(13)21-26-10-15(23)11-27-21)28-22(30)19-8-14-3-5-18(14)29(19)20-12-24-6-7-25-20/h2,4,6-7,9-12,14,18-19H,8H2,1H3,(H,28,30)/t14-,18-,19-/m0/s1
InChIKeyGTAIIUFQYMEWQG-JVPBZIDWSA-N
XLogP2.60
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (CID 169177133) is (1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2C[C@@H]3C#C[C@@H]3N2c2cnccn2)cc1-c1ncc(F)cn1.
What is the InChIKey of (1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
The InChIKey is GTAIIUFQYMEWQG-JVPBZIDWSA-N. The full InChI is InChI=1S/C22H17FN6O/c1-13-2-4-16(9-17(13)21-26-10-15(23)11-27-21)28-22(30)19-8-14-3-5-18(14)29(19)20-12-24-6-7-25-20/h2,4,6-7,9-12,14,18-19H,8H2,1H3,(H,28,30)/t14-,18-,19-/m0/s1.
What are the key properties of (1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?
(1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide has a molecular weight of 400.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is sourced from PubChem (CID 169177133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).