(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H19FN6O — CID 176763923

IUPAC(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3N2c2cnccn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C21H19FN6O/c1-12-2-3-15(8-16(12)20-25-9-14(22)10-26-20)27-21(29)18-7-13-6-17(13)28(18)19-11-23-4-5-24-19/h2-5,8-11,13,17-18H,6-7H2,1H3,(H,27,29)/t13-,17-,18-/m0/s1
InChIKeySHYYIBIVQFDQOQ-KKXDTOCCSA-N
MW390.42 g/mol
LogP2.99
Rot. Bonds4

About (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 176763923) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID176763923
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3N2c2cnccn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C21H19FN6O/c1-12-2-3-15(8-16(12)20-25-9-14(22)10-26-20)27-21(29)18-7-13-6-17(13)28(18)19-11-23-4-5-24-19/h2-5,8-11,13,17-18H,6-7H2,1H3,(H,27,29)/t13-,17-,18-/m0/s1
InChIKeySHYYIBIVQFDQOQ-KKXDTOCCSA-N
XLogP2.99
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 176763923) is (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3N2c2cnccn2)cc1-c1ncc(F)cn1.
What is the InChIKey of (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SHYYIBIVQFDQOQ-KKXDTOCCSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-12-2-3-15(8-16(12)20-25-9-14(22)10-26-20)27-21(29)18-7-13-6-17(13)28(18)19-11-23-4-5-24-19/h2-5,8-11,13,17-18H,6-7H2,1H3,(H,27,29)/t13-,17-,18-/m0/s1.
What are the key properties of (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 176763923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).