(3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H22F3N5O2 — CID 90411875

IUPAC(3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCCOc1ncc2ccccc2c1C(=O)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H22F3N5O2/c1-2-33-21-20(15-6-4-3-5-13(15)10-29-21)22(32)31-14-7-8-17(31)16(9-14)30-19-12-27-18(11-28-19)23(24,25)26/h3-6,10-12,14,16-17H,2,7-9H2,1H3,(H,28,30)/t14-,16-,17+/m1/s1
InChIKeyIFMSSEWEMSGQMB-OIISXLGYSA-N
MW457.46 g/mol
LogP4.30
Rot. Bonds5

About (3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411875) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is (3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411875
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name(3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCCOc1ncc2ccccc2c1C(=O)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H22F3N5O2/c1-2-33-21-20(15-6-4-3-5-13(15)10-29-21)22(32)31-14-7-8-17(31)16(9-14)30-19-12-27-18(11-28-19)23(24,25)26/h3-6,10-12,14,16-17H,2,7-9H2,1H3,(H,28,30)/t14-,16-,17+/m1/s1
InChIKeyIFMSSEWEMSGQMB-OIISXLGYSA-N
XLogP4.30
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411875) is (3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is CCOc1ncc2ccccc2c1C(=O)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is IFMSSEWEMSGQMB-OIISXLGYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-2-33-21-20(15-6-4-3-5-13(15)10-29-21)22(32)31-14-7-8-17(31)16(9-14)30-19-12-27-18(11-28-19)23(24,25)26/h3-6,10-12,14,16-17H,2,7-9H2,1H3,(H,28,30)/t14-,16-,17+/m1/s1.
What are the key properties of (3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 457.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).